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

C18H19N3O3S2 — CID 136683975

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

N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide (PubChem CID 136683975) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
• PubChem CID: 136683975
• Molecular Formula: C18H19N3O3S2
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.09
• IUPAC Name: N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
• SMILES: CCC(Sc1nc2c(c(=O)[nH]1)CSC2)C(=O)Nc1cccc(C(C)=O)c1
• InChI: InChI=1S/C18H19N3O3S2/c1-3-15(17(24)19-12-6-4-5-11(7-12)10(2)22)26-18-20-14-9-25-8-13(14)16(23)21-18/h4-7,15H,3,8-9H2,1-2H3,(H,19,24)(H,20,21,23)
• InChIKey: LQAGVFLLXKSTRG-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide (CID 136683975) is N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2c(c(=O)[nH]1)CSC2)C(=O)Nc1cccc(C(C)=O)c1.

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

The InChIKey is LQAGVFLLXKSTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-3-15(17(24)19-12-6-4-5-11(7-12)10(2)22)26-18-20-14-9-25-8-13(14)16(23)21-18/h4-7,15H,3,8-9H2,1-2H3,(H,19,24)(H,20,21,23).

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

N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide has a molecular weight of 389.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 136683975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).