8013-8802 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

8013-8802 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
8013-8802 Screening compound: 2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-8802
2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

8013-8802

Molecular Formula

C30H33NO6S (C30 H33 NO6 S)

Compound Name

2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-(ethylsulfanyl)ethyl 4-[4-(methoxycarbonyl)phenyl]-7-(2-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCSCCOC(C(C1c(cc2)ccc2C(OC)=O)=C(C)NC(CC(C2)c(cccc3)c3OC)=C1C2=O)=O

InChI

InChI=1S/C30H33NO6S/c1-5-38-15-14-37-30(34)26-18(2)31-23-16-21(22-8-6-7-9-25(22)35-3)17-24(32)28(23)27(26)19-10-12-20(13-11-19)29(33)36-4/h6-13,21,27,31H,5,14-17H2,1-4H3

InChI Key

HRTXCNQQVJLUSI-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.66

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.788

Distribution Coefficient, logD

1.308

Water Solubility, LogSw

-5.69

Polar Surface Area

73.502

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.96

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.70

References: we are preparing a list of scientific research reports with 8013-8802 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-8802
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-8802
  • 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 8013-8802 available by request