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

C30H21ClN4O2S3 — CID 3294904

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

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 3294904) has the molecular formula C30H21ClN4O2S3 and a molecular weight of 601.18 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 3294904
• Molecular Formula: C30H21ClN4O2S3
• Molecular Weight: 601.18 g/mol
• Exact Mass: 600.05
• IUPAC Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)Nc1ncc(Cc2ccccc2Cl)s1
• InChI: InChI=1S/C30H21ClN4O2S3/c31-24-14-8-7-11-20(24)15-22-16-32-29(40-22)33-25(36)18-39-30-34-27-26(23(17-38-27)19-9-3-1-4-10-19)28(37)35(30)21-12-5-2-6-13-21/h1-14,16-17H,15,18H2,(H,32,33,36)
• InChIKey: GFFDMMLOFPYKKH-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.18
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 3294904) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

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

The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)Nc1ncc(Cc2ccccc2Cl)s1.

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

The InChIKey is GFFDMMLOFPYKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN4O2S3/c31-24-14-8-7-11-20(24)15-22-16-32-29(40-22)33-25(36)18-39-30-34-27-26(23(17-38-27)19-9-3-1-4-10-19)28(37)35(30)21-12-5-2-6-13-21/h1-14,16-17H,15,18H2,(H,32,33,36).

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

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 601.18 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3294904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).