1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole

C21H19ClN2O3S — CID 141085635

IUPAC1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole
SMILESCOc1cc2ncn(-c3cc(OC(C)c4ccccc4Cl)cs3)c2cc1OC
InChIInChI=1S/C21H19ClN2O3S/c1-13(15-6-4-5-7-16(15)22)27-14-8-21(28-11-14)24-12-23-17-9-19(25-2)20(26-3)10-18(17)24/h4-13H,1-3H3
InChIKeyCAGVCOFJJRQNRR-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.90
Rot. Bonds6

About 1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole

1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole (PubChem CID 141085635) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole.

Molecular Properties

Compound Name1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole
PubChem CID141085635
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole
SMILESCOc1cc2ncn(-c3cc(OC(C)c4ccccc4Cl)cs3)c2cc1OC
InChIInChI=1S/C21H19ClN2O3S/c1-13(15-6-4-5-7-16(15)22)27-14-8-21(28-11-14)24-12-23-17-9-19(25-2)20(26-3)10-18(17)24/h4-13H,1-3H3
InChIKeyCAGVCOFJJRQNRR-UHFFFAOYSA-N
XLogP5.90
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-1-[4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-6-fluorobenzimidazole
CID 70911015
1-[4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-6-(1,5-dichloropentan-3-yloxy)benzimidazole
CID 89233156
3-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]oxypentane-1,5-diol
CID 71057037
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile
CID 11647864
5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole
CID 70911014
5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole
CID 141085641
3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde
CID 89147877
5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
CID 89233165
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid
CID 69273241
methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate
CID 143592286
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole?
The IUPAC name of 1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole (CID 141085635) is 1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole.
What is the SMILES notation for 1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole?
The canonical SMILES for 1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole is COc1cc2ncn(-c3cc(OC(C)c4ccccc4Cl)cs3)c2cc1OC.
What is the InChIKey of 1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole?
The InChIKey is CAGVCOFJJRQNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13(15-6-4-5-7-16(15)22)27-14-8-21(28-11-14)24-12-23-17-9-19(25-2)20(26-3)10-18(17)24/h4-13H,1-3H3.
What are the key properties of 1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole?
1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole has a molecular weight of 414.91 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole is sourced from PubChem (CID 141085635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).