4112-3814 Screening compound: ethyl 4-(3,4-dimethylphenyl)-2-[3-(morpholin-4-yl)propanamido]thiophene-3-carboxylate

4112-3814 Screening compound: ethyl 4-(3,4-dimethylphenyl)-2-[3-(morpholin-4-yl)propanamido]thiophene-3-carboxylate
4112-3814 Screening compound: ethyl 4-(3,4-dimethylphenyl)-2-[3-(morpholin-4-yl)propanamido]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-3814
ethyl 4-(3,4-dimethylphenyl)-2-[3-(morpholin-4-yl)propanamido]thiophene-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

4112-3814

Molecular Formula

C22H28N2O4S (C22 H28 N2 O4 S)

Compound Name

ethyl 4-(3,4-dimethylphenyl)-2-[3-(morpholin-4-yl)propanamido]thiophene-3-carboxylate

IUPAC name

ethyl 4-(34-dimethylphenyl)-2-[3-(morpholin-4-yl)propanamido]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CCN2CCOCC2)=O)scc1-c1cc(C)c(C)cc1)=O

InChI

InChI=1S/C22H28N2O4S/c1-4-28-22(26)20-18(17-6-5-15(2)16(3)13-17)14-29-21(20)23-19(25)7-8-24-9-11-27-12-10-24/h5-6,13-14H,4,7-12H2,1-3H3,(H,23,25)

InChI Key

JQKMIZKTEIFRLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02715673

Chemical and Physical Properties

Saltdata

HOOCCOOH

Molecular Weight

416.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.674

Distribution Coefficient, logD

3.604

Water Solubility, LogSw

-4.07

Polar Surface Area

55.284

Acid Dissociation Constant (pKa)

8.89

Base Dissociation Constant (pKb)

6.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.50

4112-3814 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 4112-3814 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-3814?
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What is the minimum amount of 4112-3814 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-3814
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-3814
  • 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 4112-3814 available by request