ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

C23H25N3O4S — CID 41056892

IUPACethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)Nc1cccc(C(C)=O)c1)n2CC
InChIInChI=1S/C23H25N3O4S/c1-5-26-20-11-10-17(22(29)30-6-2)13-19(20)25-23(26)31-15(4)21(28)24-18-9-7-8-16(12-18)14(3)27/h7-13,15H,5-6H2,1-4H3,(H,24,28)/t15-/m1/s1
InChIKeyZPKJPSUBRFLTHS-OAHLLOKOSA-N
MW439.54 g/mol
LogP4.55
Rot. Bonds8

About ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (PubChem CID 41056892) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
PubChem CID41056892
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)Nc1cccc(C(C)=O)c1)n2CC
InChIInChI=1S/C23H25N3O4S/c1-5-26-20-11-10-17(22(29)30-6-2)13-19(20)25-23(26)31-15(4)21(28)24-18-9-7-8-16(12-18)14(3)27/h7-13,15H,5-6H2,1-4H3,(H,24,28)/t15-/m1/s1
InChIKeyZPKJPSUBRFLTHS-OAHLLOKOSA-N
XLogP4.55
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845773
(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 7251062
4-[[(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7171444
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 11917568
ethyl 2-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 11917567
ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387448
N-(3-acetylphenyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 51280107
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-ethylphenyl)propanamide
CID 7171358

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (CID 41056892) is ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)Nc1cccc(C(C)=O)c1)n2CC.
What is the InChIKey of ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The InChIKey is ZPKJPSUBRFLTHS-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-5-26-20-11-10-17(22(29)30-6-2)13-19(20)25-23(26)31-15(4)21(28)24-18-9-7-8-16(12-18)14(3)27/h7-13,15H,5-6H2,1-4H3,(H,24,28)/t15-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 41056892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).