3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid

C19H18N2O3S — CID 45459424

IUPAC3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
SMILESCc1cccc(CSc2nc3ccccc3c(=O)n2CCC(=O)O)c1
InChIInChI=1S/C19H18N2O3S/c1-13-5-4-6-14(11-13)12-25-19-20-16-8-3-2-7-15(16)18(24)21(19)10-9-17(22)23/h2-8,11H,9-10,12H2,1H3,(H,22,23)
InChIKeyCGMCGHFRNKQMRW-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.47
Rot. Bonds6

About 3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid

3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid (PubChem CID 45459424) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
PubChem CID45459424
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
SMILESCc1cccc(CSc2nc3ccccc3c(=O)n2CCC(=O)O)c1
InChIInChI=1S/C19H18N2O3S/c1-13-5-4-6-14(11-13)12-25-19-20-16-8-3-2-7-15(16)18(24)21(19)10-9-17(22)23/h2-8,11H,9-10,12H2,1H3,(H,22,23)
InChIKeyCGMCGHFRNKQMRW-UHFFFAOYSA-N
XLogP3.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one
CID 51365508
3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2610767
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 42157039
methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 9066337

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid (CID 45459424) is 3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid is Cc1cccc(CSc2nc3ccccc3c(=O)n2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid?
The InChIKey is CGMCGHFRNKQMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-5-4-6-14(11-13)12-25-19-20-16-8-3-2-7-15(16)18(24)21(19)10-9-17(22)23/h2-8,11H,9-10,12H2,1H3,(H,22,23).
What are the key properties of 3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid?
3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid has a molecular weight of 354.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid is sourced from PubChem (CID 45459424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).