ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

C20H20Cl2N4O3S — CID 4663612

IUPACethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1nc(C)c(Cl)cc1Cl)n2CC
InChIInChI=1S/C20H20Cl2N4O3S/c1-4-26-16-7-6-12(19(28)29-5-2)8-15(16)24-20(26)30-10-17(27)25-18-14(22)9-13(21)11(3)23-18/h6-9H,4-5,10H2,1-3H3,(H,23,25,27)
InChIKeyLKRMHABGCQTDPM-UHFFFAOYSA-N
MW467.38 g/mol
LogP4.97
Rot. Bonds7

About ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (PubChem CID 4663612) has the molecular formula C20H20Cl2N4O3S and a molecular weight of 467.38 g/mol. Its IUPAC name is ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
PubChem CID4663612
Molecular FormulaC20H20Cl2N4O3S
Molecular Weight467.38 g/mol
Exact Mass466.06
IUPAC Nameethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1nc(C)c(Cl)cc1Cl)n2CC
InChIInChI=1S/C20H20Cl2N4O3S/c1-4-26-16-7-6-12(19(28)29-5-2)8-15(16)24-20(26)30-10-17(27)25-18-14(22)9-13(21)11(3)23-18/h6-9H,4-5,10H2,1-3H3,(H,23,25,27)
InChIKeyLKRMHABGCQTDPM-UHFFFAOYSA-N
XLogP4.97
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

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
CID 7845856
ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 18201423
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 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate
CID 4813972
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
N-(3,4-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171467
ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 41472816
ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3306963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (CID 4663612) is ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1nc(C)c(Cl)cc1Cl)n2CC.
What is the InChIKey of ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The InChIKey is LKRMHABGCQTDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3S/c1-4-26-16-7-6-12(19(28)29-5-2)8-15(16)24-20(26)30-10-17(27)25-18-14(22)9-13(21)11(3)23-18/h6-9H,4-5,10H2,1-3H3,(H,23,25,27).
What are the key properties of ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate has a molecular weight of 467.38 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 4663612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).