(2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide

C23H24N4O2S — CID 8983556

IUPAC(2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide
SMILESCc1ccc(C)c(-n2c(S[C@H](C)C(=O)N(C)CCC#N)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H24N4O2S/c1-15-10-11-16(2)20(14-15)27-22(29)18-8-5-6-9-19(18)25-23(27)30-17(3)21(28)26(4)13-7-12-24/h5-6,8-11,14,17H,7,13H2,1-4H3/t17-/m1/s1
InChIKeyJGUPPXVXZPNBCK-QGZVFWFLSA-N
MW420.54 g/mol
LogP3.86
Rot. Bonds6

About (2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide

(2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide (PubChem CID 8983556) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide
PubChem CID8983556
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide
SMILESCc1ccc(C)c(-n2c(S[C@H](C)C(=O)N(C)CCC#N)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H24N4O2S/c1-15-10-11-16(2)20(14-15)27-22(29)18-8-5-6-9-19(18)25-23(27)30-17(3)21(28)26(4)13-7-12-24/h5-6,8-11,14,17H,7,13H2,1-4H3/t17-/m1/s1
InChIKeyJGUPPXVXZPNBCK-QGZVFWFLSA-N
XLogP3.86
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7896158
(2S)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 8983530
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55525509
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46623339
(2S)-N-(2-cyanoethyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-methylpropanamide
CID 8973427
N-(2-cyanoethyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7418960
N-(2-cyanoethyl)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 8665771
(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7418914
N-(2-cyanoethyl)-2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7501227
N-(2-cyanoethyl)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 33112385
2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one
CID 42883572
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2609771

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide?
The IUPAC name of (2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide (CID 8983556) is (2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide.
What is the SMILES notation for (2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide?
The canonical SMILES for (2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide is Cc1ccc(C)c(-n2c(S[C@H](C)C(=O)N(C)CCC#N)nc3ccccc3c2=O)c1.
What is the InChIKey of (2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide?
The InChIKey is JGUPPXVXZPNBCK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-15-10-11-16(2)20(14-15)27-22(29)18-8-5-6-9-19(18)25-23(27)30-17(3)21(28)26(4)13-7-12-24/h5-6,8-11,14,17H,7,13H2,1-4H3/t17-/m1/s1.
What are the key properties of (2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide?
(2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide has a molecular weight of 420.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide is sourced from PubChem (CID 8983556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).