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

C23H27N3O3S — CID 7845731

IUPACethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3cc(C(=O)OCC)ccc3n2CC)c1C
InChIInChI=1S/C23H27N3O3S/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/h6,9-10,12-13H,1,7-8,11,14H2,2-5H3
InChIKeySWDRTXOTTFNECJ-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.81
Rot. Bonds9

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

ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (PubChem CID 7845731) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
PubChem CID7845731
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Nameethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3cc(C(=O)OCC)ccc3n2CC)c1C
InChIInChI=1S/C23H27N3O3S/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/h6,9-10,12-13H,1,7-8,11,14H2,2-5H3
InChIKeySWDRTXOTTFNECJ-UHFFFAOYSA-N
XLogP4.81
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845804
ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 3951001
methyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
CID 55321036
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 3655188
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone
CID 5157936
ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 18201423
ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845856
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (CID 7845731) is ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is C=CCn1c(C)cc(C(=O)CSc2nc3cc(C(=O)OCC)ccc3n2CC)c1C.
What is the InChIKey of ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The InChIKey is SWDRTXOTTFNECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/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/h6,9-10,12-13H,1,7-8,11,14H2,2-5H3.
What are the key properties of ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 4.81, 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-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 7845731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).