3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile

C17H13N3OS — CID 895085

IUPAC3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O
InChIInChI=1S/C17H13N3OS/c1-20-16(21)14-7-2-3-8-15(14)19-17(20)22-11-13-6-4-5-12(9-13)10-18/h2-9H,11H2,1H3
InChIKeyBCCDETHIPAUGJT-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.10
Rot. Bonds3

About 3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile

3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 895085) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID895085
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O
InChIInChI=1S/C17H13N3OS/c1-20-16(21)14-7-2-3-8-15(14)19-17(20)22-11-13-6-4-5-12(9-13)10-18/h2-9H,11H2,1H3
InChIKeyBCCDETHIPAUGJT-UHFFFAOYSA-N
XLogP3.10
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
3-Cyclohexyl-2-methylsulfanylquinazolin-4-one
CID 866369
3-Methyl-2-[(2-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020007
3-Methyl-2-[(3-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020009
4(3H)-Quinazolinone, 2-(ethylthio)-3-phenyl-
CID 63761
4(3H)-Quinazolinone, 2-(ethylthio)-
CID 135435974
4(3H)-Quinazolinone, 2-methylthio-3-phenyl-
CID 64035
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
{[3-(Cyclopentylmethyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetonitrile
CID 1815492
2-[2-(Azetidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2456205
3-Methyl-2-((4-methylbenzyl)thio)quinazolin-4(3H)-one
CID 2535450
[(3-Ethyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetonitrile
CID 2865023

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile (CID 895085) is 3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile is Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O.
What is the InChIKey of 3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is BCCDETHIPAUGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-20-16(21)14-7-2-3-8-15(14)19-17(20)22-11-13-6-4-5-12(9-13)10-18/h2-9H,11H2,1H3.
What are the key properties of 3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile?
3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 307.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 895085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).