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

C27H27ClN6O4S — CID 118040817

IUPACethyl 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)=N/C(=O)c3ccc(Cl)s3)cc1)n2C
InChIInChI=1S/C27H27ClN6O4S/c1-3-38-24(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/h4-11,14,31H,3,12-13,15H2,1-2H3,(H,30,36)(H2,29,33,37)
InChIKeyUTDGGWFZNZNNQS-UHFFFAOYSA-N
MW567.07 g/mol
LogP4.13
Rot. Bonds10

About ethyl 3-[[2-[[4-[N'-(5-chlorothiophene-2-carbonyl)carbamimidoyl]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 118040817) has the molecular formula C27H27ClN6O4S and a molecular weight of 567.07 g/mol. Its IUPAC name is 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-[N'-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
PubChem CID118040817
Molecular FormulaC27H27ClN6O4S
Molecular Weight567.07 g/mol
Exact Mass566.15
IUPAC Nameethyl 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)=N/C(=O)c3ccc(Cl)s3)cc1)n2C
InChIInChI=1S/C27H27ClN6O4S/c1-3-38-24(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/h4-11,14,31H,3,12-13,15H2,1-2H3,(H,30,36)(H2,29,33,37)
InChIKeyUTDGGWFZNZNNQS-UHFFFAOYSA-N
XLogP4.13
TPSA140.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.07
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Cmf-019
CID 73442763
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-chlorothiophene-2-carboxamide
CID 25190518
potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate
CID 155529276
2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[3-methyl-4-(3-oxo-morpholin-4-yl)-phenyl]-acetamide
CID 9848037
2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[4-(3-oxo-morpholin-4-yl)-benzyl]-acetamide
CID 9982644
2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[4-(2-oxo-pyrrolidin-1-yl)-phenyl]-acetamide
CID 10095315
1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10114123
N-cyclohexyl-N-methyl-1-(3-(methylamino)-3-oxopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10151831
N-cyclohexyl-1-(3-hydroxypropyl)-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10160476
ethyl 3-(5-(cyclohexyl(methyl)carbamoyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazol-1-yl)propanoate
CID 10162990
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10195646

Frequently Asked Questions

What is the IUPAC name of 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-[N'-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate (CID 118040817) is 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-[N'-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for 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)=N/C(=O)c3ccc(Cl)s3)cc1)n2C.
What is the InChIKey of ethyl 3-[[2-[[4-[N'-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is UTDGGWFZNZNNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4S/c1-3-38-24(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/h4-11,14,31H,3,12-13,15H2,1-2H3,(H,30,36)(H2,29,33,37).
What are the key properties of ethyl 3-[[2-[[4-[N'-(5-chlorothiophene-2-carbonyl)carbamimidoyl]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 567.07 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-[N'-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 118040817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).