4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid

C18H16N2O3S — CID 45471479

IUPAC4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
SMILESCCn1c(SCc2ccc(C(=O)O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C18H16N2O3S/c1-2-20-16(21)14-5-3-4-6-15(14)19-18(20)24-11-12-7-9-13(10-8-12)17(22)23/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyTXDLWOVZWGOVPI-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.41
Rot. Bonds5

About 4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid

4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 45471479) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID45471479
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
SMILESCCn1c(SCc2ccc(C(=O)O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C18H16N2O3S/c1-2-20-16(21)14-5-3-4-6-15(14)19-18(20)24-11-12-7-9-13(10-8-12)17(22)23/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyTXDLWOVZWGOVPI-UHFFFAOYSA-N
XLogP3.41
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
CID 8674808
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
3-ethyl-2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8675671
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 53213141

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid (CID 45471479) is 4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid is CCn1c(SCc2ccc(C(=O)O)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is TXDLWOVZWGOVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-2-20-16(21)14-5-3-4-6-15(14)19-18(20)24-11-12-7-9-13(10-8-12)17(22)23/h3-10H,2,11H2,1H3,(H,22,23).
What are the key properties of 4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid?
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 45471479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).