4477-1012 Screening compound: 3',5-diethyl 6'-benzoyl-9'-ethoxy-5',5'-dimethyl-5',6'-dihydrospiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',5-dicarboxylate

4477-1012 Screening compound: 3',5-diethyl 6'-benzoyl-9'-ethoxy-5',5'-dimethyl-5',6'-dihydrospiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',5-dicarboxylate
4477-1012 Screening compound: 3',5-diethyl 6'-benzoyl-9'-ethoxy-5',5'-dimethyl-5',6'-dihydrospiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4477-1012
3',5-diethyl 6'-benzoyl-9'-ethoxy-5',5'-dimethyl-5',6'-dihydrospiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',5-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

4477-1012

Molecular Formula

C31H31NO6S3 (C31 H31 NO6 S3)

Compound Name

3',5-diethyl 6'-benzoyl-9'-ethoxy-5',5'-dimethyl-5',6'-dihydrospiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',5-dicarboxylate

IUPAC name

3'5-diethyl 6'-benzoyl-9'-ethoxy-5'5'-dimethyl-5'6'-dihydrospiro[13-dithiole-21'-thiopyrano[23-c]quinoline]-3'5-dicarboxylate

SMILES

CCOC(C1=CSC2(C(c(cc(cc3)OCC)c3N(C3(C)C)C(c4ccccc4)=O)=C3SC(C(OCC)=O)=C2)S1)=O

InChI

InChI=1S/C31H31NO6S3/c1-6-36-20-14-15-22-21(16-20)25-26(30(4,5)32(22)27(33)19-12-10-9-11-13-19)40-23(28(34)37-7-2)17-31(25)39-18-24(41-31)29(35)38-8-3/h9-18H,6-8H2,1-5H3/t31-/m0/s1

InChI Key

YJDJVSPXWHPDQY-HKBQPEDESA-N

MDL Number (MFCD)

MFCD01363174

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

609.79

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.055

Distribution Coefficient, logD

7.055

Water Solubility, LogSw

-5.74

Polar Surface Area

62.986

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

-3.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.30

4477-1012 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4477-1012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4477-1012?
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What is the minimum amount of 4477-1012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4477-1012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4477-1012
  • 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 4477-1012 available by request