N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide

C15H14ClN3O3S2 — CID 136683854

About N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 136683854) has the molecular formula C15H14ClN3O3S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 136683854
• Molecular Formula: C15H14ClN3O3S2
• Molecular Weight: 383.88 g/mol
• Exact Mass: 383.02
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)CSC2
• InChI: InChI=1S/C15H14ClN3O3S2/c1-22-12-3-2-8(16)4-10(12)17-13(20)7-24-15-18-11-6-23-5-9(11)14(21)19-15/h2-4H,5-7H2,1H3,(H,17,20)(H,18,19,21)
• InChIKey: IXBNXSTVGRTTFO-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.88
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 136683854) is N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)CSC2.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is IXBNXSTVGRTTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S2/c1-22-12-3-2-8(16)4-10(12)17-13(20)7-24-15-18-11-6-23-5-9(11)14(21)19-15/h2-4H,5-7H2,1H3,(H,17,20)(H,18,19,21).

What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 383.88 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 136683854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).