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

C16H17N3O3S2 — CID 136683993

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

N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 136683993) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 136683993
• Molecular Formula: C16H17N3O3S2
• Molecular Weight: 363.46 g/mol
• Exact Mass: 363.07
• IUPAC Name: N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: COc1cccc(NC(=O)C(C)Sc2nc3c(c(=O)[nH]2)CSC3)c1
• InChI: InChI=1S/C16H17N3O3S2/c1-9(14(20)17-10-4-3-5-11(6-10)22-2)24-16-18-13-8-23-7-12(13)15(21)19-16/h3-6,9H,7-8H2,1-2H3,(H,17,20)(H,18,19,21)
• InChIKey: LKLCFBYTOCXCOG-UHFFFAOYSA-N
• XLogP: 2.64
• 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	363.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 136683993) is N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide is COc1cccc(NC(=O)C(C)Sc2nc3c(c(=O)[nH]2)CSC3)c1.

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

The InChIKey is LKLCFBYTOCXCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-9(14(20)17-10-4-3-5-11(6-10)22-2)24-16-18-13-8-23-7-12(13)15(21)19-16/h3-6,9H,7-8H2,1-2H3,(H,17,20)(H,18,19,21).

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

N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 363.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 136683993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).