2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide

C24H27ClN4O4S2 — CID 4835945

About 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide

2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide (PubChem CID 4835945) has the molecular formula C24H27ClN4O4S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
• PubChem CID: 4835945
• Molecular Formula: C24H27ClN4O4S2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.12
• IUPAC Name: 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
• SMILES: CCCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cc(Cl)ccc1OC)CCC(C)C3
• InChI: InChI=1S/C24H27ClN4O4S2/c1-4-9-26-23(32)27-19(30)12-34-24-28-21-20(15-7-5-13(2)10-18(15)35-21)22(31)29(24)16-11-14(25)6-8-17(16)33-3/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3,(H2,26,27,30,32)
• InChIKey: WREMZCQJBWJCTP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?

The IUPAC name of 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide (CID 4835945) is 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide.

What is the SMILES notation for 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?

The canonical SMILES for 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cc(Cl)ccc1OC)CCC(C)C3.

What is the InChIKey of 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?

The InChIKey is WREMZCQJBWJCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4S2/c1-4-9-26-23(32)27-19(30)12-34-24-28-21-20(15-7-5-13(2)10-18(15)35-21)22(31)29(24)16-11-14(25)6-8-17(16)33-3/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3,(H2,26,27,30,32).

What are the key properties of 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?

2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide has a molecular weight of 535.09 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(5-chloro-2-methoxyphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 4835945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).