ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H31N5O3S2 — CID 17047164

About ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17047164) has the molecular formula C29H31N5O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 17047164
• Molecular Formula: C29H31N5O3S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.19
• IUPAC Name: ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCSc2nnc(CNc3ccccc3)n2-c2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C29H31N5O3S2/c1-2-37-28(36)26-22-15-9-10-16-23(22)39-27(26)31-25(35)17-18-38-29-33-32-24(19-30-20-11-5-3-6-12-20)34(29)21-13-7-4-8-14-21/h3-8,11-14,30H,2,9-10,15-19H2,1H3,(H,31,35)
• InChIKey: NIHDWAXNEDBSOE-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17047164) is ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nnc(CNc3ccccc3)n2-c2ccccc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is NIHDWAXNEDBSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S2/c1-2-37-28(36)26-22-15-9-10-16-23(22)39-27(26)31-25(35)17-18-38-29-33-32-24(19-30-20-11-5-3-6-12-20)34(29)21-13-7-4-8-14-21/h3-8,11-14,30H,2,9-10,15-19H2,1H3,(H,31,35).

What are the key properties of ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 561.73 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17047164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).