N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C29H27N5O3S2 — CID 1186193

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 1186193) has the molecular formula C29H27N5O3S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 1186193
• Molecular Formula: C29H27N5O3S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.16
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(C)c(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C29H27N5O3S2/c1-5-16-33-27(36)24-23(20-12-8-6-9-13-20)19(3)39-26(24)31-29(33)38-17-22(35)30-25-18(2)32(4)34(28(25)37)21-14-10-7-11-15-21/h5-15H,1,16-17H2,2-4H3,(H,30,35)
• InChIKey: ZAUFRANFDGHGGM-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 90.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 1186193) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(C)c(-c3ccccc3)c2c1=O.

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The InChIKey is ZAUFRANFDGHGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S2/c1-5-16-33-27(36)24-23(20-12-8-6-9-13-20)19(3)39-26(24)31-29(33)38-17-22(35)30-25-18(2)32(4)34(28(25)37)21-14-10-7-11-15-21/h5-15H,1,16-17H2,2-4H3,(H,30,35).

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 557.70 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methyl-4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1186193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).