(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile

C23H17N3O2S — CID 8003151

IUPAC(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile
SMILESC[C@@H](C#N)Sc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H17N3O2S/c1-16(15-24)29-23-25-21-10-6-5-9-20(21)22(27)26(23)17-11-13-19(14-12-17)28-18-7-3-2-4-8-18/h2-14,16H,1H3/t16-/m0/s1
InChIKeyLJVMRYGWVJNAHV-INIZCTEOSA-N
MW399.48 g/mol
LogP5.18
Rot. Bonds5

About (2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile

(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile (PubChem CID 8003151) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is (2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile
PubChem CID8003151
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile
SMILESC[C@@H](C#N)Sc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H17N3O2S/c1-16(15-24)29-23-25-21-10-6-5-9-20(21)22(27)26(23)17-11-13-19(14-12-17)28-18-7-3-2-4-8-18/h2-14,16H,1H3/t16-/m0/s1
InChIKeyLJVMRYGWVJNAHV-INIZCTEOSA-N
XLogP5.18
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
CID 7427802
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7419012
(2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile
CID 935836
(2S)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 2126879
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7253261
2-(2-chloro-4-nitrophenyl)sulfanyl-3-(4-phenoxyphenyl)quinazolin-4-one
CID 2573422
N-ethyl-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2545587
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301
(2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile
CID 7855856
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114
N-tert-butyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 84880650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile?
The IUPAC name of (2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile (CID 8003151) is (2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for (2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile?
The canonical SMILES for (2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile is C[C@@H](C#N)Sc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile?
The InChIKey is LJVMRYGWVJNAHV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-16(15-24)29-23-25-21-10-6-5-9-20(21)22(27)26(23)17-11-13-19(14-12-17)28-18-7-3-2-4-8-18/h2-14,16H,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile?
(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile has a molecular weight of 399.48 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 8003151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).