ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C21H22N4O3S — CID 5030363

IUPACethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2n1CCC#N
InChIInChI=1S/C21H22N4O3S/c1-4-28-20(27)19-14(3)23-13(2)18(19)17(26)12-29-21-24-15-8-5-6-9-16(15)25(21)11-7-10-22/h5-6,8-9,23H,4,7,11-12H2,1-3H3
InChIKeyBXCXKAWFFYJCMR-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.05
Rot. Bonds8

About ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 5030363) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID5030363
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Nameethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2n1CCC#N
InChIInChI=1S/C21H22N4O3S/c1-4-28-20(27)19-14(3)23-13(2)18(19)17(26)12-29-21-24-15-8-5-6-9-16(15)25(21)11-7-10-22/h5-6,8-9,23H,4,7,11-12H2,1-3H3
InChIKeyBXCXKAWFFYJCMR-UHFFFAOYSA-N
XLogP4.05
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 5030363) is ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2n1CCC#N.
What is the InChIKey of ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BXCXKAWFFYJCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-4-28-20(27)19-14(3)23-13(2)18(19)17(26)12-29-21-24-15-8-5-6-9-16(15)25(21)11-7-10-22/h5-6,8-9,23H,4,7,11-12H2,1-3H3.
What are the key properties of ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5030363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).