3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide

C23H22ClN3O3S2 — CID 71206814

IUPAC3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCC(Cc1cc(-n2cnc3ccc(CS(C)(=O)=O)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C23H22ClN3O3S2/c1-14(17-5-3-4-6-18(17)24)9-16-11-21(31-22(16)23(25)28)27-13-26-19-8-7-15(10-20(19)27)12-32(2,29)30/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,25,28)
InChIKeyJMYPATYZDQFHSF-UHFFFAOYSA-N
MW488.03 g/mol
LogP4.73
Rot. Bonds7

About 3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide

3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 71206814) has the molecular formula C23H22ClN3O3S2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID71206814
Molecular FormulaC23H22ClN3O3S2
Molecular Weight488.03 g/mol
Exact Mass487.08
IUPAC Name3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCC(Cc1cc(-n2cnc3ccc(CS(C)(=O)=O)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C23H22ClN3O3S2/c1-14(17-5-3-4-6-18(17)24)9-16-11-21(31-22(16)23(25)28)27-13-26-19-8-7-15(10-20(19)27)12-32(2,29)30/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,25,28)
InChIKeyJMYPATYZDQFHSF-UHFFFAOYSA-N
XLogP4.73
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(2,3-dihydroxypropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821120
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821102
3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 143424811
3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 70942595
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821291
(2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
CID 87664859
[1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid
CID 69135581
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821233
tert-butyl N-[2-[[3-[5-carbamoyl-4-[1-(2-chlorophenyl)ethylphosphanyl]thiophen-2-yl]benzimidazol-5-yl]methylamino]ethyl]carbamate
CID 143424795
tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
CID 59821152
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylic acid
CID 69274452
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 3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide (CID 71206814) is 3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide is CC(Cc1cc(-n2cnc3ccc(CS(C)(=O)=O)cc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is JMYPATYZDQFHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S2/c1-14(17-5-3-4-6-18(17)24)9-16-11-21(31-22(16)23(25)28)27-13-26-19-8-7-15(10-20(19)27)12-32(2,29)30/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,25,28).
What are the key properties of 3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide?
3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 488.03 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)propyl]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 71206814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).