ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate

C18H23N3O4S — CID 4533828

IUPACethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCOCC1)n2CC
InChIInChI=1S/C18H23N3O4S/c1-3-21-15-6-5-13(17(23)25-4-2)11-14(15)19-18(21)26-12-16(22)20-7-9-24-10-8-20/h5-6,11H,3-4,7-10,12H2,1-2H3
InChIKeyHKTWJZYVNUPPEL-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.18
Rot. Bonds6

About ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate (PubChem CID 4533828) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate
PubChem CID4533828
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nameethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCOCC1)n2CC
InChIInChI=1S/C18H23N3O4S/c1-3-21-15-6-5-13(17(23)25-4-2)11-14(15)19-18(21)26-12-16(22)20-7-9-24-10-8-20/h5-6,11H,3-4,7-10,12H2,1-2H3
InChIKeyHKTWJZYVNUPPEL-UHFFFAOYSA-N
XLogP2.18
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Brd4770
CID 72193870
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
Ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate;iodide
CID 2835800
[2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid
CID 11610095
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-yl)benzoate
CID 44432960
2-[2-[(2-Methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69457082
Methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate
CID 699512
Methyl 1-phenylbenzoimidazole-6-carboxylate
CID 5328478
6-Ethoxycarbonyl-3-ethyl-1-(2-hydroxy-ethyl)-2-methyl-3H-benzoimidazol-1-ium
CID 654505

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate (CID 4533828) is ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCOCC1)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate?
The InChIKey is HKTWJZYVNUPPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-3-21-15-6-5-13(17(23)25-4-2)11-14(15)19-18(21)26-12-16(22)20-7-9-24-10-8-20/h5-6,11H,3-4,7-10,12H2,1-2H3.
What are the key properties of ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzimidazole-5-carboxylate is sourced from PubChem (CID 4533828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).