(2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile

C14H12N4O2S — CID 935836

IUPAC(2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile
SMILESC[C@H](C#N)On1c(S[C@@H](C)C#N)nc2ccccc2c1=O
InChIInChI=1S/C14H12N4O2S/c1-9(7-15)20-18-13(19)11-5-3-4-6-12(11)17-14(18)21-10(2)8-16/h3-6,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyAEMHDWSJCHFJSF-ZJUUUORDSA-N
MW300.34 g/mol
LogP1.74
Rot. Bonds4

About (2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile

(2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile (PubChem CID 935836) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is (2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile.

Molecular Properties

Compound Name(2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile
PubChem CID935836
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name(2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile
SMILESC[C@H](C#N)On1c(S[C@@H](C)C#N)nc2ccccc2c1=O
InChIInChI=1S/C14H12N4O2S/c1-9(7-15)20-18-13(19)11-5-3-4-6-12(11)17-14(18)21-10(2)8-16/h3-6,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeyAEMHDWSJCHFJSF-ZJUUUORDSA-N
XLogP1.74
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile
CID 8003151
3-methoxy-2-propan-2-ylsulfanylquinazolin-4-one
CID 938390
(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7557759
(2R)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 9375491
2-(4-oxo-3-propan-2-yloxyquinazolin-2-yl)sulfanylacetamide
CID 938997
ethyl (2S)-2-(3-methoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 942363
N,N-diethyl-2-(4-oxo-3-propan-2-yloxyquinazolin-2-yl)sulfanylacetamide
CID 3785919
N-(2,6-difluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18091213
(2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile
CID 7877677
(2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile
CID 7855856

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile?
The IUPAC name of (2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile (CID 935836) is (2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile.
What is the SMILES notation for (2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile?
The canonical SMILES for (2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile is C[C@H](C#N)On1c(S[C@@H](C)C#N)nc2ccccc2c1=O.
What is the InChIKey of (2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile?
The InChIKey is AEMHDWSJCHFJSF-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-9(7-15)20-18-13(19)11-5-3-4-6-12(11)17-14(18)21-10(2)8-16/h3-6,9-10H,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile?
(2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile has a molecular weight of 300.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile is sourced from PubChem (CID 935836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).