4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid

C27H21NO3S — CID 10114113

IUPAC4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid
SMILESCSc1ccc(CC#Cc2ccc3[nH]cc(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIInChI=1S/C27H21NO3S/c1-32-23-12-7-18(8-13-23)3-2-4-19-9-14-25-24(16-19)26(29)22(17-28-25)15-20-5-10-21(11-6-20)27(30)31/h5-14,16-17H,3,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyOYNNVKXQCSBCAN-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.13
Rot. Bonds5

About 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid

4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid (PubChem CID 10114113) has the molecular formula C27H21NO3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid
PubChem CID10114113
Molecular FormulaC27H21NO3S
Molecular Weight439.54 g/mol
Exact Mass439.12
IUPAC Name4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid
SMILESCSc1ccc(CC#Cc2ccc3[nH]cc(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIInChI=1S/C27H21NO3S/c1-32-23-12-7-18(8-13-23)3-2-4-19-9-14-25-24(16-19)26(29)22(17-28-25)15-20-5-10-21(11-6-20)27(30)31/h5-14,16-17H,3,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyOYNNVKXQCSBCAN-UHFFFAOYSA-N
XLogP5.13
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid (CID 10114113) is 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid is CSc1ccc(CC#Cc2ccc3[nH]cc(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1.
What is the InChIKey of 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
The InChIKey is OYNNVKXQCSBCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3S/c1-32-23-12-7-18(8-13-23)3-2-4-19-9-14-25-24(16-19)26(29)22(17-28-25)15-20-5-10-21(11-6-20)27(30)31/h5-14,16-17H,3,15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid has a molecular weight of 439.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 10114113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).