2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide

C47H34Cl2N8O4S2 — CID 91430937

IUPAC2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide
SMILESO=C(Nc1ccc(N2CCCC2=O)cc1)C(c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)C(C(=O)Nc1ccc(-n2ccccc2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1
InChIInChI=1S/C47H34Cl2N8O4S2/c48-38-20-18-36(62-38)44-52-32-16-6-26(24-34(32)54-44)42(46(60)50-28-8-12-30(13-9-28)56-22-2-1-4-40(56)58)43(47(61)51-29-10-14-31(15-11-29)57-23-3-5-41(57)59)27-7-17-33-35(25-27)55-45(53-33)37-19-21-39(49)63-37/h1-2,4,6-22,24-25,42-43H,3,5,23H2,(H,50,60)(H,51,61)(H,52,54)(H,53,55)
InChIKeyPSGQNQMWIHNDGU-UHFFFAOYSA-N
MW909.88 g/mol
LogP10.63
Rot. Bonds11

About 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide

2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide (PubChem CID 91430937) has the molecular formula C47H34Cl2N8O4S2 and a molecular weight of 909.88 g/mol. Its IUPAC name is 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide.

Molecular Properties

Compound Name2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide
PubChem CID91430937
Molecular FormulaC47H34Cl2N8O4S2
Molecular Weight909.88 g/mol
Exact Mass908.15
IUPAC Name2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide
SMILESO=C(Nc1ccc(N2CCCC2=O)cc1)C(c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)C(C(=O)Nc1ccc(-n2ccccc2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1
InChIInChI=1S/C47H34Cl2N8O4S2/c48-38-20-18-36(62-38)44-52-32-16-6-26(24-34(32)54-44)42(46(60)50-28-8-12-30(13-9-28)56-22-2-1-4-40(56)58)43(47(61)51-29-10-14-31(15-11-29)57-23-3-5-41(57)59)27-7-17-33-35(25-27)55-45(53-33)37-19-21-39(49)63-37/h1-2,4,6-22,24-25,42-43H,3,5,23H2,(H,50,60)(H,51,61)(H,52,54)(H,53,55)
InChIKeyPSGQNQMWIHNDGU-UHFFFAOYSA-N
XLogP10.63
TPSA157.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.88
LogP ≤ 510.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide with MolForge

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Related Compounds

2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[4-(2-oxo-pyrrolidin-1-yl)-phenyl]-acetamide
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2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[4-(2-oxo-piperidin-1-yl)-phenyl]-acetamide
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2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[3-methyl-4-(2-oxo-2H-pyridin-1-yl)-phenyl]-acetamide
CID 44348505
3-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[3-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenyl]-propionamide
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2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
CID 158035022
2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;6-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
CID 161804971
2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide?
The IUPAC name of 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide (CID 91430937) is 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide.
What is the SMILES notation for 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide?
The canonical SMILES for 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide is O=C(Nc1ccc(N2CCCC2=O)cc1)C(c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)C(C(=O)Nc1ccc(-n2ccccc2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.
What is the InChIKey of 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide?
The InChIKey is PSGQNQMWIHNDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34Cl2N8O4S2/c48-38-20-18-36(62-38)44-52-32-16-6-26(24-34(32)54-44)42(46(60)50-28-8-12-30(13-9-28)56-22-2-1-4-40(56)58)43(47(61)51-29-10-14-31(15-11-29)57-23-3-5-41(57)59)27-7-17-33-35(25-27)55-45(53-33)37-19-21-39(49)63-37/h1-2,4,6-22,24-25,42-43H,3,5,23H2,(H,50,60)(H,51,61)(H,52,54)(H,53,55).
What are the key properties of 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide?
2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide has a molecular weight of 909.88 g/mol, XLogP of 10.63, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(2-oxo-1-pyridinyl)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]butanediamide is sourced from PubChem (CID 91430937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).