(2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C15H17ClN4O2S — CID 99804882

About (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 99804882) has the molecular formula C15H17ClN4O2S and a molecular weight of 352.85 g/mol. Its IUPAC name is (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 99804882
• Molecular Formula: C15H17ClN4O2S
• Molecular Weight: 352.85 g/mol
• Exact Mass: 352.08
• IUPAC Name: (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• SMILES: CCn1c(CCNC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)n[nH]c1=S
• InChI: InChI=1S/C15H17ClN4O2S/c1-2-20-13(18-19-15(20)23)5-6-17-14(21)12-8-9-7-10(16)3-4-11(9)22-12/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,21)(H,19,23)/t12-/m0/s1
• InChIKey: LYIWCNBKAINXLZ-LBPRGKRZSA-N
• XLogP: 2.28
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.85
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The IUPAC name of (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 99804882) is (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

What is the SMILES notation for (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The canonical SMILES for (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CCn1c(CCNC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)n[nH]c1=S.

What is the InChIKey of (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

The InChIKey is LYIWCNBKAINXLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17ClN4O2S/c1-2-20-13(18-19-15(20)23)5-6-17-14(21)12-8-9-7-10(16)3-4-11(9)22-12/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,21)(H,19,23)/t12-/m0/s1.

What are the key properties of (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?

(2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 352.85 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 99804882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).