3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol

C26H23Cl2N3O2S — CID 132922336

IUPAC3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol
SMILESCCCCO.O=c1[nH]c2cc(Cl)ccc2c(-c2ccccc2Cl)c1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C22H13Cl2N3OS.C4H10O/c23-12-9-10-14-18(11-12)25-21(28)20(19(14)13-5-1-2-6-15(13)24)29-22-26-16-7-3-4-8-17(16)27-22;1-2-3-4-5/h1-11H,(H,25,28)(H,26,27);5H,2-4H2,1H3
InChIKeyGEJILBGIBJGNPR-UHFFFAOYSA-N
MW512.46 g/mol
LogP7.31
Rot. Bonds5

About 3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol

3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol (PubChem CID 132922336) has the molecular formula C26H23Cl2N3O2S and a molecular weight of 512.46 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol
PubChem CID132922336
Molecular FormulaC26H23Cl2N3O2S
Molecular Weight512.46 g/mol
Exact Mass511.09
IUPAC Name3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol
SMILESCCCCO.O=c1[nH]c2cc(Cl)ccc2c(-c2ccccc2Cl)c1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C22H13Cl2N3OS.C4H10O/c23-12-9-10-14-18(11-12)25-21(28)20(19(14)13-5-1-2-6-15(13)24)29-22-26-16-7-3-4-8-17(16)27-22;1-2-3-4-5/h1-11H,(H,25,28)(H,26,27);5H,2-4H2,1H3
InChIKeyGEJILBGIBJGNPR-UHFFFAOYSA-N
XLogP7.31
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one
CID 22333215
6-chloro-4-(2-chlorophenyl)-3-(3-hydroxypropyl)-1H-quinolin-2-one
CID 51032251
7-chloro-3-(2-chlorophenyl)sulfanyl-4-hydroxy-1H-quinolin-2-one
CID 54705006
5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 102066972
3-(2-chlorophenyl)-2-hexyl-1H-indole
CID 86023590
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
N-[4-chloro-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]ethanesulfonamide
CID 3163417
4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-(hydroxymethyl)-1,3-dihydrobenzimidazol-2-one
CID 10150039
6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one
CID 135447621
7-chloro-4-hydroxy-3-(2-methylphenyl)sulfanyl-1H-quinolin-2-one
CID 54704997
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol (CID 132922336) is 3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol is CCCCO.O=c1[nH]c2cc(Cl)ccc2c(-c2ccccc2Cl)c1Sc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol?
The InChIKey is GEJILBGIBJGNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N3OS.C4H10O/c23-12-9-10-14-18(11-12)25-21(28)20(19(14)13-5-1-2-6-15(13)24)29-22-26-16-7-3-4-8-17(16)27-22;1-2-3-4-5/h1-11H,(H,25,28)(H,26,27);5H,2-4H2,1H3.
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol?
3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol has a molecular weight of 512.46 g/mol, XLogP of 7.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanyl)-7-chloro-4-(2-chlorophenyl)-1H-quinolin-2-one;butan-1-ol is sourced from PubChem (CID 132922336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).