3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C20H23N5O2S — CID 110251170

About 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 110251170) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 110251170
• Molecular Formula: C20H23N5O2S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.16
• IUPAC Name: 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1nc(C)n(CCC(=O)N2CCC(c3c(C(N)=O)sc4ccccc34)C2)n1
• InChI: InChI=1S/C20H23N5O2S/c1-12-22-13(2)25(23-12)10-8-17(26)24-9-7-14(11-24)18-15-5-3-4-6-16(15)28-19(18)20(21)27/h3-6,14H,7-11H2,1-2H3,(H2,21,27)
• InChIKey: JDUOOHXOPAEQAN-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 94.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 110251170) is 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is Cc1nc(C)n(CCC(=O)N2CCC(c3c(C(N)=O)sc4ccccc34)C2)n1.

What is the InChIKey of 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is JDUOOHXOPAEQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-12-22-13(2)25(23-12)10-8-17(26)24-9-7-14(11-24)18-15-5-3-4-6-16(15)28-19(18)20(21)27/h3-6,14H,7-11H2,1-2H3,(H2,21,27).

What are the key properties of 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110251170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).