(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile

C19H17N3OS — CID 7419012

IUPAC(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
SMILESCc1cccc(-n2c(S[C@H](C)C#N)nc3ccccc3c2=O)c1C
InChIInChI=1S/C19H17N3OS/c1-12-7-6-10-17(14(12)3)22-18(23)15-8-4-5-9-16(15)21-19(22)24-13(2)11-20/h4-10,13H,1-3H3/t13-/m1/s1
InChIKeyUVIFTJNRXLHCFO-CYBMUJFWSA-N
MW335.43 g/mol
LogP4.01
Rot. Bonds3

About (2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile

(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile (PubChem CID 7419012) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is (2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
PubChem CID7419012
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
SMILESCc1cccc(-n2c(S[C@H](C)C#N)nc3ccccc3c2=O)c1C
InChIInChI=1S/C19H17N3OS/c1-12-7-6-10-17(14(12)3)22-18(23)15-8-4-5-9-16(15)21-19(22)24-13(2)11-20/h4-10,13H,1-3H3/t13-/m1/s1
InChIKeyUVIFTJNRXLHCFO-CYBMUJFWSA-N
XLogP4.01
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
N-(2,6-dimethylphenyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014229
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2699823
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
CID 7427802
(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile
CID 8003151
(2R)-2-[2-[(1S)-1-cyanoethyl]sulfanyl-4-oxoquinazolin-3-yl]oxypropanenitrile
CID 935836
N-[(2S)-butan-2-yl]-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2693456
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 46788786
N-(2-cyanoethyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4793644
N-(2-cyanoethyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7418960
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
CID 46629266
(2S)-N-(methylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8873683

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The IUPAC name of (2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile (CID 7419012) is (2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for (2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The canonical SMILES for (2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile is Cc1cccc(-n2c(S[C@H](C)C#N)nc3ccccc3c2=O)c1C.
What is the InChIKey of (2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
The InChIKey is UVIFTJNRXLHCFO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-12-7-6-10-17(14(12)3)22-18(23)15-8-4-5-9-16(15)21-19(22)24-13(2)11-20/h4-10,13H,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile?
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile has a molecular weight of 335.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 7419012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).