C046-0133 Screening compound: N~1~-[3-(ethylanilino)propyl]-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide

C046-0133 Screening compound: N~1~-[3-(ethylanilino)propyl]-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide
C046-0133 Screening compound: N~1~-[3-(ethylanilino)propyl]-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C046-0133
N~1~-[3-(ethylanilino)propyl]-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide

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

C046-0133

Molecular Formula

C26H33N5O3S (C26 H33 N5 O3 S)

Compound Name

N~1~-[3-(ethylanilino)propyl]-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide

IUPAC name

N-{3-[ethyl(phenyl)amino]propyl}-3-(2-{3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamido)propanamide

SMILES

CCN(CCCNC(CCNC(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)=O)=O)c1ccccc1

InChI

InChI=1S/C26H33N5O3S/c1-2-30(19-9-4-3-5-10-19)16-8-14-27-22(32)13-15-28-23(33)17-31-18-29-25-24(26(31)34)20-11-6-7-12-21(20)35-25/h3-5,9-10,18H,2,6-8,11-17H2,1H3,(H,27,32)(H,28,33)

InChI Key

FLLOKGPXTXXOPZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713834

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.65

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.152

Distribution Coefficient, logD

2.122

Water Solubility, LogSw

-2.65

Polar Surface Area

77.778

Acid Dissociation Constant (pKa)

14.88

Base Dissociation Constant (pKb)

8.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

References: we are preparing a list of scientific research reports with C046-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C046-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C046-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C046-0133
  • 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 C046-0133 available by request