3830-0815 Screening compound: methyl 4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3830-0815 Screening compound: methyl 4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3830-0815 Screening compound: methyl 4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3830-0815
methyl 4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-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

3830-0815

Molecular Formula

C20H24BrNO3S (C20 H24 BrNO3 S)

Compound Name

methyl 4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

methyl 4-(4-bromo-5-ethylthiophen-2-yl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCc(sc(C1C(C(CC(C)(C)C2)=O)=C2NC(C)=C1C(OC)=O)c1)c1Br

InChI

InChI=1S/C20H24BrNO3S/c1-6-14-11(21)7-15(26-14)18-16(19(24)25-5)10(2)22-12-8-20(3,4)9-13(23)17(12)18/h7,18,22H,6,8-9H2,1-5H3/t18-/m0/s1

InChI Key

YPKVRULXYTYEPA-SFHVURJKSA-N

MDL Number (MFCD)

MFCD01118581

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.834

Distribution Coefficient, logD

0.394

Water Solubility, LogSw

-4.61

Polar Surface Area

46.113

Acid Dissociation Constant (pKa)

2.96

Base Dissociation Constant (pKb)

-2.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

3830-0815 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3830-0815 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3830-0815?
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What is the minimum amount of 3830-0815 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3830-0815
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3830-0815
  • 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 3830-0815 available by request