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

C27H27ClN6O4S — CID 140672811

IUPACethyl 3-[[2-[[4-[N-(5-chlorothiophene-2-carbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
SMILES[H]/N=C(\NC(=O)c1ccc(Cl)s1)c1ccc(NCc2nc3cc(C(=O)NCCC(=O)OCC)ccc3n2C)cc1
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
LogP4.34
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 140672811) 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 CID140672811
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
SMILES[H]/N=C(\NC(=O)c1ccc(Cl)s1)c1ccc(NCc2nc3cc(C(=O)NCCC(=O)OCC)ccc3n2C)cc1
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
XLogP4.34
TPSA138.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.07
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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 140672811) 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 [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-[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 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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 140672811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).