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

C20H20N2O3S — CID 101077252

IUPAC4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid
SMILESCC(C)CCSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N2O3S/c1-13(2)11-12-26-20-21-17-6-4-3-5-16(17)18(23)22(20)15-9-7-14(8-10-15)19(24)25/h3-10,13H,11-12H2,1-2H3,(H,24,25)
InChIKeyUYSGHNBFUTZBCP-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.22
Rot. Bonds6

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

4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 101077252) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID101077252
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid
SMILESCC(C)CCSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N2O3S/c1-13(2)11-12-26-20-21-17-6-4-3-5-16(17)18(23)22(20)15-9-7-14(8-10-15)19(24)25/h3-10,13H,11-12H2,1-2H3,(H,24,25)
InChIKeyUYSGHNBFUTZBCP-UHFFFAOYSA-N
XLogP4.22
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one
CID 7503607
trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
CID 1283471
2-(2-methylpropylsulfanyl)-3-naphthalen-2-ylquinazolin-4-one
CID 10570525
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2632456

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid (CID 101077252) is 4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid is CC(C)CCSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is UYSGHNBFUTZBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13(2)11-12-26-20-21-17-6-4-3-5-16(17)18(23)22(20)15-9-7-14(8-10-15)19(24)25/h3-10,13H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid?
4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 368.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 101077252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).