2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

C17H14N2O2S — CID 135408824

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCc1ccc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H14N2O2S/c1-11-6-8-12(9-7-11)15(20)10-22-17-18-14-5-3-2-4-13(14)16(21)19-17/h2-9H,10H2,1H3,(H,18,19,21)
InChIKeyXLQDIKUTVDYJGM-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.21
Rot. Bonds4

About 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one

2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (PubChem CID 135408824) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
PubChem CID135408824
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCc1ccc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H14N2O2S/c1-11-6-8-12(9-7-11)15(20)10-22-17-18-14-5-3-2-4-13(14)16(21)19-17/h2-9H,10H2,1H3,(H,18,19,21)
InChIKeyXLQDIKUTVDYJGM-UHFFFAOYSA-N
XLogP3.21
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((2-piperidin-1-ylethyl)thio)quinazolin-4(3H)-one
CID 135520446
2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
(4-Hydroxy-quinazolin-2-ylsulfanyl)-acetic acid
CID 135409719
Bis-quinazolinone 5
CID 145996538
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
3-Methyl-2-[(2-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020007
3-Methyl-2-[(3-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020009
2-(Prop-2-en-1-ylsulfanyl)-3,4-dihydroquinazolin-4-one
CID 135404691
4(3H)-Quinazolinone, 2-(ethylthio)-3-phenyl-
CID 63761
4(3H)-Quinazolinone, 2-(ethylthio)-
CID 135435974
2-(4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 680931
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (CID 135408824) is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is XLQDIKUTVDYJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-11-6-8-12(9-7-11)15(20)10-22-17-18-14-5-3-2-4-13(14)16(21)19-17/h2-9H,10H2,1H3,(H,18,19,21).
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 310.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135408824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).