8014-0417 Screening compound: dimethyl 1-[4-(butylsulfanyl)phenyl]-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

8014-0417 Screening compound: dimethyl 1-[4-(butylsulfanyl)phenyl]-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
8014-0417 Screening compound: dimethyl 1-[4-(butylsulfanyl)phenyl]-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-0417
dimethyl 1-[4-(butylsulfanyl)phenyl]-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

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

8014-0417

Molecular Formula

C27H29ClN2O6S (C27 H29 ClN2 O6 S)

Compound Name

dimethyl 1-[4-(butylsulfanyl)phenyl]-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

IUPAC name

35-dimethyl 1-[4-(butylsulfanyl)phenyl]-4-(4-chloro-3-nitrophenyl)-26-dimethyl-14-dihydropyridine-35-dicarboxylate

SMILES

CCCCSc(cc1)ccc1N(C(C)=C(C1c(cc2)cc([N+]([O-])=O)c2Cl)C(OC)=O)C(C)=C1C(OC)=O

InChI

InChI=1S/C27H29ClN2O6S/c1-6-7-14-37-20-11-9-19(10-12-20)29-16(2)23(26(31)35-4)25(24(17(29)3)27(32)36-5)18-8-13-21(28)22(15-18)30(33)34/h8-13,15,25H,6-7,14H2,1-5H3

InChI Key

IZSORZHEVBRLKE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03198148

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.06

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.081

Distribution Coefficient, logD

6.081

Water Solubility, LogSw

-6.17

Polar Surface Area

76.833

Acid Dissociation Constant (pKa)

27.52

Base Dissociation Constant (pKb)

-0.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

8014-0417 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 8014-0417 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8014-0417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-0417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-0417
  • 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 8014-0417 available by request