N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C26H19N5O2S4 — CID 53265084

About N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 53265084) has the molecular formula C26H19N5O2S4 and a molecular weight of 561.74 g/mol. Its IUPAC name is N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 53265084
• Molecular Formula: C26H19N5O2S4
• Molecular Weight: 561.74 g/mol
• Exact Mass: 561.04
• IUPAC Name: N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: Cc1sc2nc(SCC(=O)Nc3c(C#N)sc(=S)n3-c3ccccc3)n(-c3ccccc3)c(=O)c2c1C
• InChI: InChI=1S/C26H19N5O2S4/c1-15-16(2)36-23-21(15)24(33)31(18-11-7-4-8-12-18)25(29-23)35-14-20(32)28-22-19(13-27)37-26(34)30(22)17-9-5-3-6-10-17/h3-12H,14H2,1-2H3,(H,28,32)
• InChIKey: AGNBISVUBPXHRF-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.74
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 53265084) is N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is Cc1sc2nc(SCC(=O)Nc3c(C#N)sc(=S)n3-c3ccccc3)n(-c3ccccc3)c(=O)c2c1C.

What is the InChIKey of N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The InChIKey is AGNBISVUBPXHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S4/c1-15-16(2)36-23-21(15)24(33)31(18-11-7-4-8-12-18)25(29-23)35-14-20(32)28-22-19(13-27)37-26(34)30(22)17-9-5-3-6-10-17/h3-12H,14H2,1-2H3,(H,28,32).

What are the key properties of N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 561.74 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 53265084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).