ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C31H29N3O4S2 — CID 3165317

About ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3165317) has the molecular formula C31H29N3O4S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 3165317
• Molecular Formula: C31H29N3O4S2
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.16
• IUPAC Name: ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)cc3)c2C#N)sc(C)c1C
• InChI: InChI=1S/C31H29N3O4S2/c1-6-38-31(36)28-19(3)20(4)40-30(28)34-27(35)17-39-29-25(16-32)24(21-11-13-23(37-5)14-12-21)15-26(33-29)22-9-7-18(2)8-10-22/h7-15H,6,17H2,1-5H3,(H,34,35)
• InChIKey: IGPINVNOCBYYCL-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3165317) is ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)cc3)c2C#N)sc(C)c1C.

What is the InChIKey of ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is IGPINVNOCBYYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S2/c1-6-38-31(36)28-19(3)20(4)40-30(28)34-27(35)17-39-29-25(16-32)24(21-11-13-23(37-5)14-12-21)15-26(33-29)22-9-7-18(2)8-10-22/h7-15H,6,17H2,1-5H3,(H,34,35).

What are the key properties of ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 571.72 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3165317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).