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

C25H19N3OS — CID 24622900

IUPAC2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CSc2nc3ccccc3c(=O)n2C2CC2)cc1
InChIInChI=1S/C25H19N3OS/c26-15-19-5-1-2-6-21(19)18-11-9-17(10-12-18)16-30-25-27-23-8-4-3-7-22(23)24(29)28(25)20-13-14-20/h1-12,20H,13-14,16H2
InChIKeyKUTPZLNAGXTCRH-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.56
Rot. Bonds5

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

2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile (PubChem CID 24622900) has the molecular formula C25H19N3OS and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile
PubChem CID24622900
Molecular FormulaC25H19N3OS
Molecular Weight409.51 g/mol
Exact Mass409.12
IUPAC Name2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CSc2nc3ccccc3c(=O)n2C2CC2)cc1
InChIInChI=1S/C25H19N3OS/c26-15-19-5-1-2-6-21(19)18-11-9-17(10-12-18)16-30-25-27-23-8-4-3-7-22(23)24(29)28(25)20-13-14-20/h1-12,20H,13-14,16H2
InChIKeyKUTPZLNAGXTCRH-UHFFFAOYSA-N
XLogP5.56
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 9381572
2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
CID 38670268
4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 37166055
4-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzamide
CID 27350175
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
2-[4-[(1-cyclopropylimidazol-2-yl)sulfanylmethyl]phenyl]benzonitrile
CID 25324547
3-cyclopropyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38838885
5-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 55727647
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-cyclopropylquinazolin-4-one
CID 8980128
3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
CID 162671537
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-phenylphenyl)acetamide
CID 46611934
3-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 18203552

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile (CID 24622900) is 2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CSc2nc3ccccc3c(=O)n2C2CC2)cc1.
What is the InChIKey of 2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile?
The InChIKey is KUTPZLNAGXTCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3OS/c26-15-19-5-1-2-6-21(19)18-11-9-17(10-12-18)16-30-25-27-23-8-4-3-7-22(23)24(29)28(25)20-13-14-20/h1-12,20H,13-14,16H2.
What are the key properties of 2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile?
2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile has a molecular weight of 409.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 24622900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).