prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

C29H24N4O4S3 — CID 44641028

About prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 44641028) has the molecular formula C29H24N4O4S3 and a molecular weight of 588.74 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 44641028
• Molecular Formula: C29H24N4O4S3
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.10
• IUPAC Name: prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: C=CCOC(=O)c1nc(NC(=O)CSc2nc3sc(C)c(-c4ccccc4)c3c(=O)n2-c2ccccc2)sc1C
• InChI: InChI=1S/C29H24N4O4S3/c1-4-15-37-27(36)24-18(3)40-28(31-24)30-21(34)16-38-29-32-25-23(26(35)33(29)20-13-9-6-10-14-20)22(17(2)39-25)19-11-7-5-8-12-19/h4-14H,1,15-16H2,2-3H3,(H,30,31,34)
• InChIKey: XDYLXGXYIVGQFI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 44641028) is prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is C=CCOC(=O)c1nc(NC(=O)CSc2nc3sc(C)c(-c4ccccc4)c3c(=O)n2-c2ccccc2)sc1C.

What is the InChIKey of prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is XDYLXGXYIVGQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S3/c1-4-15-37-27(36)24-18(3)40-28(31-24)30-21(34)16-38-29-32-25-23(26(35)33(29)20-13-9-6-10-14-20)22(17(2)39-25)19-11-7-5-8-12-19/h4-14H,1,15-16H2,2-3H3,(H,30,31,34).

What are the key properties of prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?

prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 588.74 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 44641028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).