7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one

C18H14ClNO3S — CID 57130394

IUPAC7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one
SMILESO=C(c1c(O)c2ccc(Cl)cc2[nH]c1=O)C(S)Cc1ccccc1
InChIInChI=1S/C18H14ClNO3S/c19-11-6-7-12-13(9-11)20-18(23)15(16(12)21)17(22)14(24)8-10-4-2-1-3-5-10/h1-7,9,14,24H,8H2,(H2,20,21,23)
InChIKeyUMNYAEVOHYFEQT-UHFFFAOYSA-N
MW359.83 g/mol
LogP3.61
Rot. Bonds4

About 7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one

7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one (PubChem CID 57130394) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is 7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one
PubChem CID57130394
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one
SMILESO=C(c1c(O)c2ccc(Cl)cc2[nH]c1=O)C(S)Cc1ccccc1
InChIInChI=1S/C18H14ClNO3S/c19-11-6-7-12-13(9-11)20-18(23)15(16(12)21)17(22)14(24)8-10-4-2-1-3-5-10/h1-7,9,14,24H,8H2,(H2,20,21,23)
InChIKeyUMNYAEVOHYFEQT-UHFFFAOYSA-N
XLogP3.61
TPSA70.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one?
The IUPAC name of 7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one (CID 57130394) is 7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one.
What is the SMILES notation for 7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one?
The canonical SMILES for 7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one is O=C(c1c(O)c2ccc(Cl)cc2[nH]c1=O)C(S)Cc1ccccc1.
What is the InChIKey of 7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one?
The InChIKey is UMNYAEVOHYFEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c19-11-6-7-12-13(9-11)20-18(23)15(16(12)21)17(22)14(24)8-10-4-2-1-3-5-10/h1-7,9,14,24H,8H2,(H2,20,21,23).
What are the key properties of 7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one?
7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one has a molecular weight of 359.83 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-hydroxy-3-(3-phenyl-2-sulfanylpropanoyl)-1H-quinolin-2-one is sourced from PubChem (CID 57130394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).