methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C28H27N5O3S2 — CID 23833228

About methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 23833228) has the molecular formula C28H27N5O3S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 23833228
• Molecular Formula: C28H27N5O3S2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.16
• IUPAC Name: methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CCSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)sc2c1CCCCCC2
• InChI: InChI=1S/C28H27N5O3S2/c1-36-28(35)24-18-11-7-2-3-8-12-21(18)38-27(24)32-22(34)13-14-37-26-20(16-30)23(17-9-5-4-6-10-17)19(15-29)25(31)33-26/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H2,31,33)(H,32,34)
• InChIKey: KCIKRTOOPUCZPM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 141.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 23833228) is methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)sc2c1CCCCCC2.

What is the InChIKey of methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The InChIKey is KCIKRTOOPUCZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S2/c1-36-28(35)24-18-11-7-2-3-8-12-21(18)38-27(24)32-22(34)13-14-37-26-20(16-30)23(17-9-5-4-6-10-17)19(15-29)25(31)33-26/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H2,31,33)(H,32,34).

What are the key properties of methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 545.69 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23833228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).