methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C24H23N4O3S+ — CID 2425516

About methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 2425516) has the molecular formula C24H23N4O3S+ and a molecular weight of 447.54 g/mol. Its IUPAC name is methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• PubChem CID: 2425516
• Molecular Formula: C24H23N4O3S+
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.15
• IUPAC Name: methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccccc2C[NH+]1Cn1nc(-c2ccco2)n(-c2ccccc2)c1=S
• InChI: InChI=1S/C24H22N4O3S/c1-30-23(29)20-14-17-8-5-6-9-18(17)15-26(20)16-27-24(32)28(19-10-3-2-4-11-19)22(25-27)21-12-7-13-31-21/h2-13,20H,14-16H2,1H3/p+1/t20-/m0/s1
• InChIKey: TXXVBHLIOJIVGT-FQEVSTJZSA-O
• XLogP: 2.80
• TPSA: 66.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The IUPAC name of methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 2425516) is methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

What is the SMILES notation for methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The canonical SMILES for methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2C[NH+]1Cn1nc(-c2ccco2)n(-c2ccccc2)c1=S.

What is the InChIKey of methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The InChIKey is TXXVBHLIOJIVGT-FQEVSTJZSA-O. The full InChI is InChI=1S/C24H22N4O3S/c1-30-23(29)20-14-17-8-5-6-9-18(17)15-26(20)16-27-24(32)28(19-10-3-2-4-11-19)22(25-27)21-12-7-13-31-21/h2-13,20H,14-16H2,1H3/p+1/t20-/m0/s1.

What are the key properties of methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 2425516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).