ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

C23H29N3O3S — CID 7845804

IUPACethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCCn1c(C)cc(C(=O)CSc2nc3cc(C(=O)OCC)ccc3n2CC)c1C
InChIInChI=1S/C23H29N3O3S/c1-6-11-26-15(4)12-18(16(26)5)21(27)14-30-23-24-19-13-17(22(28)29-8-3)9-10-20(19)25(23)7-2/h9-10,12-13H,6-8,11,14H2,1-5H3
InChIKeyPIQOXQVCRIWUGA-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.04
Rot. Bonds9

About ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (PubChem CID 7845804) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
PubChem CID7845804
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Nameethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCCn1c(C)cc(C(=O)CSc2nc3cc(C(=O)OCC)ccc3n2CC)c1C
InChIInChI=1S/C23H29N3O3S/c1-6-11-26-15(4)12-18(16(26)5)21(27)14-30-23-24-19-13-17(22(28)29-8-3)9-10-20(19)25(23)7-2/h9-10,12-13H,6-8,11,14H2,1-5H3
InChIKeyPIQOXQVCRIWUGA-UHFFFAOYSA-N
XLogP5.04
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845731
ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806027
N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 16544112
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845856
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate
CID 4813972
ethyl 1-ethyl-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzimidazole-5-carboxylate
CID 23992935
ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 18201423
ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 4663612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (CID 7845804) is ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is CCCn1c(C)cc(C(=O)CSc2nc3cc(C(=O)OCC)ccc3n2CC)c1C.
What is the InChIKey of ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The InChIKey is PIQOXQVCRIWUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-6-11-26-15(4)12-18(16(26)5)21(27)14-30-23-24-19-13-17(22(28)29-8-3)9-10-20(19)25(23)7-2/h9-10,12-13H,6-8,11,14H2,1-5H3.
What are the key properties of ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate has a molecular weight of 427.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 7845804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).