3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

C13H14N2O3S — CID 2546211

IUPAC3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESCC(C)Cn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C13H14N2O3S/c1-7(2)6-15-11(16)9-4-3-8(12(17)18)5-10(9)14-13(15)19/h3-5,7H,6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyKARRMKIQVJGJSZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.41
Rot. Bonds3

About 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (PubChem CID 2546211) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
PubChem CID2546211
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESCC(C)Cn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C13H14N2O3S/c1-7(2)6-15-11(16)9-4-3-8(12(17)18)5-10(9)14-13(15)19/h3-5,7H,6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyKARRMKIQVJGJSZ-UHFFFAOYSA-N
XLogP2.41
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-Dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
CID 139534352
Dimethyl 2-[(1-piperidinylcarbonothioyl)amino]terephthalate
CID 1832317
6-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoic acid
CID 4384925
Dimethyl 2-{[(4-methylpiperidin-1-yl)carbonothioyl]amino}terephthalate
CID 12005274
Dimethyl 2-{[(3-methylpiperidin-1-yl)carbonothioyl]amino}terephthalate
CID 12005402
methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 866393
methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4124906
2-[[(4-Methyl-1-piperazinyl)-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester
CID 1830350
3-(4-Fluorophenyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
CID 3324451
4-[(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzoic Acid
CID 3648614
Methyl 4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylate
CID 2976315
Methyl 3-(2-methoxyethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 3242692

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (CID 2546211) is 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is CC(C)Cn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The InChIKey is KARRMKIQVJGJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7(2)6-15-11(16)9-4-3-8(12(17)18)5-10(9)14-13(15)19/h3-5,7H,6H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 2546211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).