4404-0113 Screening compound: 3,6-diethyl 4-(5-tert-butylthiophen-2-yl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

4404-0113 Screening compound: 3,6-diethyl 4-(5-tert-butylthiophen-2-yl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
4404-0113 Screening compound: 3,6-diethyl 4-(5-tert-butylthiophen-2-yl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4404-0113
3,6-diethyl 4-(5-tert-butylthiophen-2-yl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

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

4404-0113

Molecular Formula

C31H37NO6S (C31 H37 NO6 S)

Compound Name

3,6-diethyl 4-(5-tert-butylthiophen-2-yl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

IUPAC name

36-diethyl 4-(5-tert-butylthiophen-2-yl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-36-dicarboxylate

SMILES

CCOC(C(C(CC1=C2C(c3ccc(C(C)(C)C)s3)C(C(OCC)=O)=C(C)N1)c1cc(OC)ccc1)C2=O)=O

InChI

InChI=1S/C31H37NO6S/c1-8-37-29(34)24-17(3)32-21-16-20(18-11-10-12-19(15-18)36-7)25(30(35)38-9-2)28(33)26(21)27(24)22-13-14-23(39-22)31(4,5)6/h10-15,20,25,27,32H,8-9,16H2,1-7H3

InChI Key

UYYFVOIBQZFUNG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710063

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.7

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.507

Distribution Coefficient, logD

2.132

Water Solubility, LogSw

-5.59

Polar Surface Area

73.618

Acid Dissociation Constant (pKa)

3.02

Base Dissociation Constant (pKb)

-4.04

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

45.20

4404-0113 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4404-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4404-0113?
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What is the minimum amount of 4404-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4404-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4404-0113
  • 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 4404-0113 available by request