(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile

C14H15N3OS — CID 7427802

IUPAC(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
SMILESCC(C)n1c(S[C@@H](C)C#N)nc2ccccc2c1=O
InChIInChI=1S/C14H15N3OS/c1-9(2)17-13(18)11-6-4-5-7-12(11)16-14(17)19-10(3)8-15/h4-7,9-10H,1-3H3/t10-/m0/s1
InChIKeyDMPQQVBHBWJVKX-JTQLQIEISA-N
MW273.36 g/mol
LogP2.98
Rot. Bonds3

About (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile

(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile (PubChem CID 7427802) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
PubChem CID7427802
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
SMILESCC(C)n1c(S[C@@H](C)C#N)nc2ccccc2c1=O
InChIInChI=1S/C14H15N3OS/c1-9(2)17-13(18)11-6-4-5-7-12(11)16-14(17)19-10(3)8-15/h4-7,9-10H,1-3H3/t10-/m0/s1
InChIKeyDMPQQVBHBWJVKX-JTQLQIEISA-N
XLogP2.98
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile
CID 935836
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427800
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7419012
(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7557759
(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile
CID 8003151
(2R)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 9375491
2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 7628835
(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8725947
(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8725954
2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 42984387
2-cyclohexylsulfanyl-3-propan-2-ylquinazolin-4-one
CID 10086293
2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235207

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile?
The IUPAC name of (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile (CID 7427802) is (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile?
The canonical SMILES for (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile is CC(C)n1c(S[C@@H](C)C#N)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile?
The InChIKey is DMPQQVBHBWJVKX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15N3OS/c1-9(2)17-13(18)11-6-4-5-7-12(11)16-14(17)19-10(3)8-15/h4-7,9-10H,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile?
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile has a molecular weight of 273.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 7427802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).