methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate

C24H23ClN2O5S — CID 143592286

IUPACmethyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1OC(C)c1cc(C)ccc1Cl
InChIInChI=1S/C24H23ClN2O5S/c1-13-6-7-16(25)15(8-13)14(2)32-21-11-22(33-23(21)24(28)31-5)27-12-26-17-9-19(29-3)20(30-4)10-18(17)27/h6-12,14H,1-5H3
InChIKeyXSZBPSDMLJVLQM-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.99
Rot. Bonds7

About methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate

methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate (PubChem CID 143592286) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate
PubChem CID143592286
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Namemethyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1OC(C)c1cc(C)ccc1Cl
InChIInChI=1S/C24H23ClN2O5S/c1-13-6-7-16(25)15(8-13)14(2)32-21-11-22(33-23(21)24(28)31-5)27-12-26-17-9-19(29-3)20(30-4)10-18(17)27/h6-12,14H,1-5H3
InChIKeyXSZBPSDMLJVLQM-UHFFFAOYSA-N
XLogP5.99
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate
CID 69094517
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 76582596
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile
CID 11647864
methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
CID 68569985
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 59821142
methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 68766276
methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-(6-methylsulfonylbenzimidazol-1-yl)thiophene-2-carboxylate
CID 68573336
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 59821045
3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 24831471
methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 59821230
3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 68885899
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 68574400

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate (CID 143592286) is methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1OC(C)c1cc(C)ccc1Cl.
What is the InChIKey of methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate?
The InChIKey is XSZBPSDMLJVLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-13-6-7-16(25)15(8-13)14(2)32-21-11-22(33-23(21)24(28)31-5)27-12-26-17-9-19(29-3)20(30-4)10-18(17)27/h6-12,14H,1-5H3.
What are the key properties of methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate?
methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 143592286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).