ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate

C21H29N3O5S — CID 18201423

IUPACethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC(C(=O)OC)C(C)CC)n2CC
InChIInChI=1S/C21H29N3O5S/c1-6-13(4)18(20(27)28-5)23-17(25)12-30-21-22-15-11-14(19(26)29-8-3)9-10-16(15)24(21)7-2/h9-11,13,18H,6-8,12H2,1-5H3,(H,23,25)
InChIKeyAURLFMLTYIRMMS-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.03
Rot. Bonds10

About ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate (PubChem CID 18201423) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
PubChem CID18201423
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Nameethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC(C(=O)OC)C(C)CC)n2CC
InChIInChI=1S/C21H29N3O5S/c1-6-13(4)18(20(27)28-5)23-17(25)12-30-21-22-15-11-14(19(26)29-8-3)9-10-16(15)24(21)7-2/h9-11,13,18H,6-8,12H2,1-5H3,(H,23,25)
InChIKeyAURLFMLTYIRMMS-UHFFFAOYSA-N
XLogP3.03
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate with MolForge

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Related Compounds

ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
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ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 4663612
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
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ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate
CID 4813972
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845804
ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845731
ethyl 2-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845773
ethyl 1-ethyl-2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylbenzimidazole-5-carboxylate
CID 17496062
methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate
CID 9198193

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate (CID 18201423) is ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC(C(=O)OC)C(C)CC)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The InChIKey is AURLFMLTYIRMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-6-13(4)18(20(27)28-5)23-17(25)12-30-21-22-15-11-14(19(26)29-8-3)9-10-16(15)24(21)7-2/h9-11,13,18H,6-8,12H2,1-5H3,(H,23,25).
What are the key properties of ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate is sourced from PubChem (CID 18201423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).