methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C25H27ClN4O3S2 — CID 19728580

About methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19728580) has the molecular formula C25H27ClN4O3S2 and a molecular weight of 531.10 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 19728580
• Molecular Formula: C25H27ClN4O3S2
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.12
• IUPAC Name: methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCCC3)nnc1-c1cccc(Cl)c1
• InChI: InChI=1S/C25H27ClN4O3S2/c1-3-13-30-22(16-9-8-10-17(26)14-16)28-29-25(30)34-15-20(31)27-23-21(24(32)33-2)18-11-6-4-5-7-12-19(18)35-23/h3,8-10,14H,1,4-7,11-13,15H2,2H3,(H,27,31)
• InChIKey: FBIVIHXTJLIWKV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19728580) is methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCCC3)nnc1-c1cccc(Cl)c1.

What is the InChIKey of methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The InChIKey is FBIVIHXTJLIWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S2/c1-3-13-30-22(16-9-8-10-17(26)14-16)28-29-25(30)34-15-20(31)27-23-21(24(32)33-2)18-11-6-4-5-7-12-19(18)35-23/h3,8-10,14H,1,4-7,11-13,15H2,2H3,(H,27,31).

What are the key properties of methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 531.10 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19728580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).