ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate

C28H24N4O3S — CID 44525437

IUPACethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)cc1
InChIInChI=1S/C28H24N4O3S/c1-3-35-27(33)18-10-12-20(13-11-18)29-28(34)30-21-8-5-7-19(16-21)23-14-15-24(36-23)26-31-22-9-4-6-17(2)25(22)32-26/h4-16H,3H2,1-2H3,(H,31,32)(H2,29,30,34)
InChIKeyQIXPEZLWCLBIHQ-UHFFFAOYSA-N
MW496.59 g/mol
LogP7.09
Rot. Bonds6

About ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate

ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate (PubChem CID 44525437) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate
PubChem CID44525437
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Nameethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)cc1
InChIInChI=1S/C28H24N4O3S/c1-3-35-27(33)18-10-12-20(13-11-18)29-28(34)30-21-8-5-7-19(16-21)23-14-15-24(36-23)26-31-22-9-4-6-17(2)25(22)32-26/h4-16H,3H2,1-2H3,(H,31,32)(H2,29,30,34)
InChIKeyQIXPEZLWCLBIHQ-UHFFFAOYSA-N
XLogP7.09
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate (CID 44525437) is ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)cc1.
What is the InChIKey of ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate?
The InChIKey is QIXPEZLWCLBIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-3-35-27(33)18-10-12-20(13-11-18)29-28(34)30-21-8-5-7-19(16-21)23-14-15-24(36-23)26-31-22-9-4-6-17(2)25(22)32-26/h4-16H,3H2,1-2H3,(H,31,32)(H2,29,30,34).
What are the key properties of ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate?
ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate has a molecular weight of 496.59 g/mol, XLogP of 7.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 44525437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).