3993-2514 Screening compound: 2-[(3-allyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-phenethylacetamide

3993-2514 Screening compound: 2-[(3-allyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-phenethylacetamide
3993-2514 Screening compound: 2-[(3-allyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-phenethylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3993-2514
2-[(3-allyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-phenethylacetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

3993-2514

Molecular Formula

C24H27N3O2S2 (C24 H27 N3 O2 S2)

Compound Name

2-[(3-allyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-phenethylacetamide

IUPAC name

2-{[11-methyl-3-oxo-4-(prop-2-en-1-yl)-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl]sulfanyl}-N-(2-phenylethyl)acetamide

SMILES

CC(CC1)Cc2c1c(C(N(CC=C)C(SCC(NCCc1ccccc1)=O)=N1)=O)c1s2

InChI

InChI=1S/C24H27N3O2S2/c1-3-13-27-23(29)21-18-10-9-16(2)14-19(18)31-22(21)26-24(27)30-15-20(28)25-12-11-17-7-5-4-6-8-17/h3-8,16H,1,9-15H2,2H3,(H,25,28)/t16-/m1/s1

InChI Key

VJDMFSYPFUOITN-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD02329523

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.270

Distribution Coefficient, logD

4.270

Water Solubility, LogSw

-4.41

Polar Surface Area

50.157

Acid Dissociation Constant (pKa)

14.88

Base Dissociation Constant (pKb)

-0.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

3993-2514 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3993-2514 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3993-2514?
Check Price and Availability of 3993-2514, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3993-2514 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3993-2514
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3993-2514
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 3993-2514 available by request