ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate

C54H56Cl2N12O8S2 — CID 161315604

IUPACethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)NC(=O)c3ccc(Cl)s3)cc1)n2C.[H]/N=C(\NC(=O)c1ccc(Cl)s1)c1ccc(NCc2nc3cc(C(=O)NCCC(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C27H29ClN6O4S.C27H27ClN6O4S/c2*1-3-38-24(35)12-13-30-26(36)17-6-9-20-19(14-17)32-23(34(20)2)15-31-18-7-4-16(5-8-18)25(29)33-27(37)21-10-11-22(28)39-21/h4-11,14,25,31H,3,12-13,15,29H2,1-2H3,(H,30,36)(H,33,37);4-11,14,31H,3,12-13,15H2,1-2H3,(H,30,36)(H2,29,33,37)
InChIKeyVJLLEBNJOKCAOC-UHFFFAOYSA-N
MW1136.16 g/mol
LogP8.31
Rot. Bonds21

About ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate

ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate (PubChem CID 161315604) has the molecular formula C54H56Cl2N12O8S2 and a molecular weight of 1136.16 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
PubChem CID161315604
Molecular FormulaC54H56Cl2N12O8S2
Molecular Weight1136.16 g/mol
Exact Mass1134.32
IUPAC Nameethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)NC(=O)c3ccc(Cl)s3)cc1)n2C.[H]/N=C(\NC(=O)c1ccc(Cl)s1)c1ccc(NCc2nc3cc(C(=O)NCCC(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C27H29ClN6O4S.C27H27ClN6O4S/c2*1-3-38-24(35)12-13-30-26(36)17-6-9-20-19(14-17)32-23(34(20)2)15-31-18-7-4-16(5-8-18)25(29)33-27(37)21-10-11-22(28)39-21/h4-11,14,25,31H,3,12-13,15,29H2,1-2H3,(H,30,36)(H,33,37);4-11,14,31H,3,12-13,15H2,1-2H3,(H,30,36)(H2,29,33,37)
InChIKeyVJLLEBNJOKCAOC-UHFFFAOYSA-N
XLogP8.31
TPSA278.57 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001136.16
LogP ≤ 58.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-(5-(cyclohexyl(methyl)carbamoyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazol-1-yl)propanoate
CID 10162990
1-[2-[5-Carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
CID 156034002
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
US12384801, Example A1
CID 155577493
2-(5-chlorothiophen-2-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 10027471
N-[[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]methyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 12986353
Acetic Acid 3-{5-(cyclohexyl-methyl-carbamoyl)-2-[(thiophene-2-carbonyl)-amino]-benzoimidazol-1-yl}-propyl Ester
CID 59083091
Ethyl 4-[5-(cyclohexylmethylcarbamoyl)-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate
CID 69891992
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 70034917
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 70035180
Ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 72195676
N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide;N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[(2-methyl-1H-imidazol-5-yl)methyl]benzamide
CID 88088966

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate (CID 161315604) is ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)NC(=O)c3ccc(Cl)s3)cc1)n2C.[H]/N=C(\NC(=O)c1ccc(Cl)s1)c1ccc(NCc2nc3cc(C(=O)NCCC(=O)OCC)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is VJLLEBNJOKCAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O4S.C27H27ClN6O4S/c2*1-3-38-24(35)12-13-30-26(36)17-6-9-20-19(14-17)32-23(34(20)2)15-31-18-7-4-16(5-8-18)25(29)33-27(37)21-10-11-22(28)39-21/h4-11,14,25,31H,3,12-13,15,29H2,1-2H3,(H,30,36)(H,33,37);4-11,14,31H,3,12-13,15H2,1-2H3,(H,30,36)(H2,29,33,37).
What are the key properties of ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 1136.16 g/mol, XLogP of 8.31, 21 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-[amino-[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;ethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 161315604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).