4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid

C24H26ClN3O4S2 — CID 20917947

About 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 20917947) has the molecular formula C24H26ClN3O4S2 and a molecular weight of 520.08 g/mol. Its IUPAC name is 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 20917947
• Molecular Formula: C24H26ClN3O4S2
• Molecular Weight: 520.08 g/mol
• Exact Mass: 519.11
• IUPAC Name: 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(CSc1nc2ccsc2c(=O)n1CC1CCC(C(=O)O)CC1)NCCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H26ClN3O4S2/c25-18-7-3-15(4-8-18)9-11-26-20(29)14-34-24-27-19-10-12-33-21(19)22(30)28(24)13-16-1-5-17(6-2-16)23(31)32/h3-4,7-8,10,12,16-17H,1-2,5-6,9,11,13-14H2,(H,26,29)(H,31,32)
• InChIKey: YGXCVIBDXZBUIN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.08
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 20917947) is 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is O=C(CSc1nc2ccsc2c(=O)n1CC1CCC(C(=O)O)CC1)NCCc1ccc(Cl)cc1.

What is the InChIKey of 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is YGXCVIBDXZBUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4S2/c25-18-7-3-15(4-8-18)9-11-26-20(29)14-34-24-27-19-10-12-33-21(19)22(30)28(24)13-16-1-5-17(6-2-16)23(31)32/h3-4,7-8,10,12,16-17H,1-2,5-6,9,11,13-14H2,(H,26,29)(H,31,32).

What are the key properties of 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?

4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 520.08 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20917947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).