3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one

C33H25ClN4OS — CID 3901193

IUPAC3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESC=CCn1c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nnc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H25ClN4OS/c1-2-20-38-31(28(22-12-6-3-7-13-22)23-14-8-4-9-15-23)36-37-33(38)40-30-29(24-16-10-5-11-17-24)26-21-25(34)18-19-27(26)35-32(30)39/h2-19,21,28H,1,20H2,(H,35,39)
InChIKeyHHFBCFBENBOOJE-UHFFFAOYSA-N
MW561.11 g/mol
LogP7.96
Rot. Bonds8

About 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one

3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 3901193) has the molecular formula C33H25ClN4OS and a molecular weight of 561.11 g/mol. Its IUPAC name is 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one
PubChem CID3901193
Molecular FormulaC33H25ClN4OS
Molecular Weight561.11 g/mol
Exact Mass560.14
IUPAC Name3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESC=CCn1c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nnc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H25ClN4OS/c1-2-20-38-31(28(22-12-6-3-7-13-22)23-14-8-4-9-15-23)36-37-33(38)40-30-29(24-16-10-5-11-17-24)26-21-25(34)18-19-27(26)35-32(30)39/h2-19,21,28H,1,20H2,(H,35,39)
InChIKeyHHFBCFBENBOOJE-UHFFFAOYSA-N
XLogP7.96
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid
CID 4157880
6-chloro-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135568720
6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one
CID 1421862
3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one
CID 78336726
6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one
CID 135447621
6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one
CID 146253649
6-chloro-4-phenyl-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 3131553
6-chloro-4-phenyl-3-pyrrolidin-1-yl-1H-quinolin-2-one
CID 715752
(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) acetate
CID 174726646
N-(1H-benzimidazol-2-ylmethyl)-6-chloro-2-oxo-4-phenyl-1H-quinoline-3-carboxamide
CID 73212074
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78606101

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 3901193) is 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one is C=CCn1c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nnc1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The InChIKey is HHFBCFBENBOOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN4OS/c1-2-20-38-31(28(22-12-6-3-7-13-22)23-14-8-4-9-15-23)36-37-33(38)40-30-29(24-16-10-5-11-17-24)26-21-25(34)18-19-27(26)35-32(30)39/h2-19,21,28H,1,20H2,(H,35,39).
What are the key properties of 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 561.11 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3901193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).