ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate

C26H32N4O4S — CID 10228566

IUPACethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C26H32N4O4S/c1-3-34-23(31)12-7-15-30-21-14-13-18(25(33)29(2)19-9-5-4-6-10-19)17-20(21)27-26(30)28-24(32)22-11-8-16-35-22/h8,11,13-14,16-17,19H,3-7,9-10,12,15H2,1-2H3,(H,27,28,32)
InChIKeyLFRIKYRYVPZHGF-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.10
Rot. Bonds9

About ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate

ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate (PubChem CID 10228566) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate
PubChem CID10228566
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Nameethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C26H32N4O4S/c1-3-34-23(31)12-7-15-30-21-14-13-18(25(33)29(2)19-9-5-4-6-10-19)17-20(21)27-26(30)28-24(32)22-11-8-16-35-22/h8,11,13-14,16-17,19H,3-7,9-10,12,15H2,1-2H3,(H,27,28,32)
InChIKeyLFRIKYRYVPZHGF-UHFFFAOYSA-N
XLogP5.10
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate (CID 10228566) is ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate is CCOC(=O)CCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.
What is the InChIKey of ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate?
The InChIKey is LFRIKYRYVPZHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-3-34-23(31)12-7-15-30-21-14-13-18(25(33)29(2)19-9-5-4-6-10-19)17-20(21)27-26(30)28-24(32)22-11-8-16-35-22/h8,11,13-14,16-17,19H,3-7,9-10,12,15H2,1-2H3,(H,27,28,32).
What are the key properties of ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate?
ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate has a molecular weight of 496.63 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate is sourced from PubChem (CID 10228566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).