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

C27H21ClN4O2S3 — CID 3294731

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

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 3294731) has the molecular formula C27H21ClN4O2S3 and a molecular weight of 565.15 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 3294731
• Molecular Formula: C27H21ClN4O2S3
• Molecular Weight: 565.15 g/mol
• Exact Mass: 564.05
• IUPAC Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C27H21ClN4O2S3/c1-2-12-32-25(34)23-21(18-6-4-3-5-7-18)15-35-24(23)31-27(32)36-16-22(33)30-26-29-14-20(37-26)13-17-8-10-19(28)11-9-17/h2-11,14-15H,1,12-13,16H2,(H,29,30,33)
• InChIKey: JNKTTWMCHDUDFS-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.15
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 3294731) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

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

The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)nc2scc(-c3ccccc3)c2c1=O.

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

The InChIKey is JNKTTWMCHDUDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2S3/c1-2-12-32-25(34)23-21(18-6-4-3-5-7-18)15-35-24(23)31-27(32)36-16-22(33)30-26-29-14-20(37-26)13-17-8-10-19(28)11-9-17/h2-11,14-15H,1,12-13,16H2,(H,29,30,33).

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

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 565.15 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3294731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).