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

C15H14ClN3O2S2 — CID 136683919

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

N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 136683919) has the molecular formula C15H14ClN3O2S2 and a molecular weight of 367.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 136683919
• Molecular Formula: C15H14ClN3O2S2
• Molecular Weight: 367.88 g/mol
• Exact Mass: 367.02
• IUPAC Name: N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: CC(Sc1nc2c(c(=O)[nH]1)CSC2)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C15H14ClN3O2S2/c1-8(13(20)17-10-4-2-9(16)3-5-10)23-15-18-12-7-22-6-11(12)14(21)19-15/h2-5,8H,6-7H2,1H3,(H,17,20)(H,18,19,21)
• InChIKey: CGMOPAVXULOXNC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.88
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 136683919) is N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide is CC(Sc1nc2c(c(=O)[nH]1)CSC2)C(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is CGMOPAVXULOXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S2/c1-8(13(20)17-10-4-2-9(16)3-5-10)23-15-18-12-7-22-6-11(12)14(21)19-15/h2-5,8H,6-7H2,1H3,(H,17,20)(H,18,19,21).

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

N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 367.88 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 136683919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).