2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid

C18H15N3O3S — CID 44723920

IUPAC2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid
SMILESCc1ccccc1NC(=O)CSc1nc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C18H15N3O3S/c1-11-6-2-4-8-13(11)19-15(22)10-25-18-20-14-9-5-3-7-12(14)16(21-18)17(23)24/h2-9H,10H2,1H3,(H,19,22)(H,23,24)
InChIKeyZOPCCWNGWNSREG-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.37
Rot. Bonds5

About 2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid

2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid (PubChem CID 44723920) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid
PubChem CID44723920
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid
SMILESCc1ccccc1NC(=O)CSc1nc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C18H15N3O3S/c1-11-6-2-4-8-13(11)19-15(22)10-25-18-20-14-9-5-3-7-12(14)16(21-18)17(23)24/h2-9H,10H2,1H3,(H,19,22)(H,23,24)
InChIKeyZOPCCWNGWNSREG-UHFFFAOYSA-N
XLogP3.37
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 39922720
N-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-c]quinazolin-2-ylsulfanyl)acetamide
CID 17475609
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 17288710
N-(2-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 755909
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
N-(2-methylphenyl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3135640
N-(2-phenylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 4785047
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
N-(2,3-dimethylphenyl)-2-[2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetamide
CID 3166991
2-[(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 967599
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2-bromophenyl)acetamide
CID 164617835
2-(2-methylquinazolin-4-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 7145516

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid?
The IUPAC name of 2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid (CID 44723920) is 2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid?
The canonical SMILES for 2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid is Cc1ccccc1NC(=O)CSc1nc(C(=O)O)c2ccccc2n1.
What is the InChIKey of 2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid?
The InChIKey is ZOPCCWNGWNSREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11-6-2-4-8-13(11)19-15(22)10-25-18-20-14-9-5-3-7-12(14)16(21-18)17(23)24/h2-9H,10H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid?
2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylanilino)-2-oxoethyl]sulfanylquinazoline-4-carboxylic acid is sourced from PubChem (CID 44723920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).