ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

C22H24N2O4S — CID 7845779

IUPACethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(S[C@@H](C(=O)OCC)c1ccccc1)n2CC
InChIInChI=1S/C22H24N2O4S/c1-4-24-18-13-12-16(20(25)27-5-2)14-17(18)23-22(24)29-19(21(26)28-6-3)15-10-8-7-9-11-15/h7-14,19H,4-6H2,1-3H3/t19-/m1/s1
InChIKeyISBHXMZGNWRNAE-LJQANCHMSA-N
MW412.51 g/mol
LogP4.63
Rot. Bonds8

About ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (PubChem CID 7845779) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
PubChem CID7845779
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Nameethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(S[C@@H](C(=O)OCC)c1ccccc1)n2CC
InChIInChI=1S/C22H24N2O4S/c1-4-24-18-13-12-16(20(25)27-5-2)14-17(18)23-22(24)29-19(21(26)28-6-3)15-10-8-7-9-11-15/h7-14,19H,4-6H2,1-3H3/t19-/m1/s1
InChIKeyISBHXMZGNWRNAE-LJQANCHMSA-N
XLogP4.63
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2,2-diphenylethyl)-1-ethylbenzimidazole-5-carboxylate
CID 7996375
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 2-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetate
CID 177056525
ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
ethyl 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845773
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate
CID 17496062
ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 41056892
ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
CID 13457848
ethyl 2-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 11917567
ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 11917568
ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (CID 7845779) is ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(S[C@@H](C(=O)OCC)c1ccccc1)n2CC.
What is the InChIKey of ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The InChIKey is ISBHXMZGNWRNAE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-4-24-18-13-12-16(20(25)27-5-2)14-17(18)23-22(24)29-19(21(26)28-6-3)15-10-8-7-9-11-15/h7-14,19H,4-6H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 7845779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).