3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide

C25H26N4O2S — CID 95812883

IUPAC3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCCn1c(C)nc2cc(NC(=O)c3sc4ccccc4c3[C@@H]3CCN(C(C)=O)C3)ccc21
InChIInChI=1S/C25H26N4O2S/c1-4-29-15(2)26-20-13-18(9-10-21(20)29)27-25(31)24-23(17-11-12-28(14-17)16(3)30)19-7-5-6-8-22(19)32-24/h5-10,13,17H,4,11-12,14H2,1-3H3,(H,27,31)/t17-/m1/s1
InChIKeyPFLOASSLJDXEOH-QGZVFWFLSA-N
MW446.58 g/mol
LogP5.17
Rot. Bonds4

About 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide

3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 95812883) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID95812883
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCCn1c(C)nc2cc(NC(=O)c3sc4ccccc4c3[C@@H]3CCN(C(C)=O)C3)ccc21
InChIInChI=1S/C25H26N4O2S/c1-4-29-15(2)26-20-13-18(9-10-21(20)29)27-25(31)24-23(17-11-12-28(14-17)16(3)30)19-7-5-6-8-22(19)32-24/h5-10,13,17H,4,11-12,14H2,1-3H3,(H,27,31)/t17-/m1/s1
InChIKeyPFLOASSLJDXEOH-QGZVFWFLSA-N
XLogP5.17
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide (CID 95812883) is 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide is CCn1c(C)nc2cc(NC(=O)c3sc4ccccc4c3[C@@H]3CCN(C(C)=O)C3)ccc21.
What is the InChIKey of 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is PFLOASSLJDXEOH-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-4-29-15(2)26-20-13-18(9-10-21(20)29)27-25(31)24-23(17-11-12-28(14-17)16(3)30)19-7-5-6-8-22(19)32-24/h5-10,13,17H,4,11-12,14H2,1-3H3,(H,27,31)/t17-/m1/s1.
What are the key properties of 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide?
3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).