3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid

C18H14ClNO3S — CID 4157880

IUPAC3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C18H14ClNO3S/c19-12-6-7-14-13(10-12)16(11-4-2-1-3-5-11)17(18(23)20-14)24-9-8-15(21)22/h1-7,10H,8-9H2,(H,20,23)(H,21,22)
InChIKeyRAKBEACLWXHGDJ-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.42
Rot. Bonds5

About 3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid

3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid (PubChem CID 4157880) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is 3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid
PubChem CID4157880
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C18H14ClNO3S/c19-12-6-7-14-13(10-12)16(11-4-2-1-3-5-11)17(18(23)20-14)24-9-8-15(21)22/h1-7,10H,8-9H2,(H,20,23)(H,21,22)
InChIKeyRAKBEACLWXHGDJ-UHFFFAOYSA-N
XLogP4.42
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one
CID 1421862
(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) acetate
CID 174726646
N-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)acetamide
CID 44561346
6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one
CID 135447621
6-chloro-3-(dimethylamino)-4-phenyl-1H-quinolin-2-one
CID 3446328
6-chloro-4-phenyl-3-(3-pyridin-4-ylpropanoyl)-1H-quinolin-2-one
CID 134257279
3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 3901193
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2872495
6-chloro-4-phenyl-3-pyrrolidin-1-yl-1H-quinolin-2-one
CID 715752
ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate
CID 59654994
6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one
CID 146253649
6-chloro-3-[3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 2879879

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid (CID 4157880) is 3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid is O=C(O)CCSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid?
The InChIKey is RAKBEACLWXHGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c19-12-6-7-14-13(10-12)16(11-4-2-1-3-5-11)17(18(23)20-14)24-9-8-15(21)22/h1-7,10H,8-9H2,(H,20,23)(H,21,22).
What are the key properties of 3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid?
3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid has a molecular weight of 359.83 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 4157880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).