N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide

C22H23N3O2S2 — CID 3965838

About N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide

N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide (PubChem CID 3965838) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
• PubChem CID: 3965838
• Molecular Formula: C22H23N3O2S2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.12
• IUPAC Name: N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
• SMILES: C=CCn1c(SCC(=O)N(C)c2ccccc2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C22H23N3O2S2/c1-3-13-25-21(27)19-16-11-7-8-12-17(16)29-20(19)23-22(25)28-14-18(26)24(2)15-9-5-4-6-10-15/h3-6,9-10H,1,7-8,11-14H2,2H3
• InChIKey: XATUWFAZMNNIOD-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide (CID 3965838) is N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide.

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

The canonical SMILES for N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide is C=CCn1c(SCC(=O)N(C)c2ccccc2)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is XATUWFAZMNNIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-3-13-25-21(27)19-16-11-7-8-12-17(16)29-20(19)23-22(25)28-14-18(26)24(2)15-9-5-4-6-10-15/h3-6,9-10H,1,7-8,11-14H2,2H3.

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

N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 425.58 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 3965838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).