(3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

C23H23ClN4O2S2 — CID 41189660

About (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

(3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (PubChem CID 41189660) has the molecular formula C23H23ClN4O2S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.

Molecular Properties

• Compound Name: (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
• PubChem CID: 41189660
• Molecular Formula: C23H23ClN4O2S2
• Molecular Weight: 487.05 g/mol
• Exact Mass: 486.10
• IUPAC Name: (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
• SMILES: O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(Cc3cccs3)n2C2CC2)C1=O
• InChI: InChI=1S/C23H23ClN4O2S2/c24-16-8-6-15(7-9-16)21(29)27-12-2-1-5-19(22(27)30)32-23-26-25-20(28(23)17-10-11-17)14-18-4-3-13-31-18/h3-4,6-9,13,17,19H,1-2,5,10-12,14H2/t19-/m0/s1
• InChIKey: SUTAYJRLCSCBCG-IBGZPJMESA-N
• XLogP: 5.23
• TPSA: 68.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.05
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?

The IUPAC name of (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (CID 41189660) is (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.

What is the SMILES notation for (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?

The canonical SMILES for (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(Cc3cccs3)n2C2CC2)C1=O.

What is the InChIKey of (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?

The InChIKey is SUTAYJRLCSCBCG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23ClN4O2S2/c24-16-8-6-15(7-9-16)21(29)27-12-2-1-5-19(22(27)30)32-23-26-25-20(28(23)17-10-11-17)14-18-4-3-13-31-18/h3-4,6-9,13,17,19H,1-2,5,10-12,14H2/t19-/m0/s1.

What are the key properties of (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?

(3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one has a molecular weight of 487.05 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 41189660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).