ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate

C25H30N4O4S — CID 10162990

IUPACethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C25H30N4O4S/c1-3-33-22(30)13-14-29-20-12-11-17(24(32)28(2)18-8-5-4-6-9-18)16-19(20)26-25(29)27-23(31)21-10-7-15-34-21/h7,10-12,15-16,18H,3-6,8-9,13-14H2,1-2H3,(H,26,27,31)
InChIKeyYFYHSMVMPADFTA-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.71
Rot. Bonds8

About ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate

ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate (PubChem CID 10162990) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
PubChem CID10162990
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Nameethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIInChI=1S/C25H30N4O4S/c1-3-33-22(30)13-14-29-20-12-11-17(24(32)28(2)18-8-5-4-6-9-18)16-19(20)26-25(29)27-23(31)21-10-7-15-34-21/h7,10-12,15-16,18H,3-6,8-9,13-14H2,1-2H3,(H,26,27,31)
InChIKeyYFYHSMVMPADFTA-UHFFFAOYSA-N
XLogP4.71
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate (CID 10162990) is ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate is CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21.
What is the InChIKey of ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The InChIKey is YFYHSMVMPADFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-3-33-22(30)13-14-29-20-12-11-17(24(32)28(2)18-8-5-4-6-9-18)16-19(20)26-25(29)27-23(31)21-10-7-15-34-21/h7,10-12,15-16,18H,3-6,8-9,13-14H2,1-2H3,(H,26,27,31).
What are the key properties of ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate has a molecular weight of 482.61 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 10162990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).