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

C22H17ClN4O3S3 — CID 2075895

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

prop-2-enyl 2-[[2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 2075895) has the molecular formula C22H17ClN4O3S3 and a molecular weight of 517.06 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
• PubChem CID: 2075895
• Molecular Formula: C22H17ClN4O3S3
• Molecular Weight: 517.06 g/mol
• Exact Mass: 516.02
• IUPAC Name: prop-2-enyl 2-[[2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
• SMILES: C=CCOC(=O)c1nc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)sc1C
• InChI: InChI=1S/C22H17ClN4O3S3/c1-3-8-30-21(29)18-12(2)33-22(27-18)26-16(28)10-32-20-17-15(9-31-19(17)24-11-25-20)13-4-6-14(23)7-5-13/h3-7,9,11H,1,8,10H2,2H3,(H,26,27,28)
• InChIKey: NNCOZJQRKXNASY-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.06
LogP ≤ 5	5.85
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 prop-2-enyl 2-[[2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate?

The IUPAC name of prop-2-enyl 2-[[2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate (CID 2075895) is prop-2-enyl 2-[[2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[[2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate is C=CCOC(=O)c1nc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)sc1C.

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

The InChIKey is NNCOZJQRKXNASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S3/c1-3-8-30-21(29)18-12(2)33-22(27-18)26-16(28)10-32-20-17-15(9-31-19(17)24-11-25-20)13-4-6-14(23)7-5-13/h3-7,9,11H,1,8,10H2,2H3,(H,26,27,28).

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

prop-2-enyl 2-[[2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 517.06 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2075895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).