2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide

C16H13N3O2S — CID 135433187

IUPAC2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide
SMILESCSc1ccccc1C(=O)Nc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H13N3O2S/c1-22-13-9-5-3-7-11(13)15(21)19-16-17-12-8-4-2-6-10(12)14(20)18-16/h2-9H,1H3,(H2,17,18,19,20,21)
InChIKeyGCFDCLBNMSQRRV-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.90
Rot. Bonds3

About 2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide

2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide (PubChem CID 135433187) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide
PubChem CID135433187
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide
SMILESCSc1ccccc1C(=O)Nc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H13N3O2S/c1-22-13-9-5-3-7-11(13)15(21)19-16-17-12-8-4-2-6-10(12)14(20)18-16/h2-9H,1H3,(H2,17,18,19,20,21)
InChIKeyGCFDCLBNMSQRRV-UHFFFAOYSA-N
XLogP2.90
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One
CID 135509113
2-[[[4-(Methylthio)anilino]-oxomethyl]amino]benzamide
CID 307712
2-(Prop-2-en-1-ylsulfanyl)-3,4-dihydroquinazolin-4-one
CID 135404691
4(3H)-Quinazolinone, 2-(ethylthio)-
CID 135435974
2-[(3-fluorobenzyl)thio]quinazolin-4(3H)-one
CID 135418929
2-Benzylsulfanyl-3-methoxy-3H-quinazolin-4-one
CID 934945
2-butan-2-ylsulfanyl-1H-quinazolin-4-one
CID 135435934
2-(4-Hydroxy-quinazolin-2-ylsulfanyl)-1-p-tolyl-ethanone
CID 135408824
Stk723913
CID 135408573
N-(3,4-Dihydro-4-oxo-2-quinazolinyl)acetamide
CID 135566643
AC1M37SN
CID 135476414
2-[(3-Methylsulfanylphenyl)carbamoylamino]benzamide
CID 311391

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide (CID 135433187) is 2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide is CSc1ccccc1C(=O)Nc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide?
The InChIKey is GCFDCLBNMSQRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-22-13-9-5-3-7-11(13)15(21)19-16-17-12-8-4-2-6-10(12)14(20)18-16/h2-9H,1H3,(H2,17,18,19,20,21).
What are the key properties of 2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide?
2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide has a molecular weight of 311.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(4-oxo-3H-quinazolin-2-yl)benzamide is sourced from PubChem (CID 135433187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).