N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide

C23H24N4O3S — CID 2419879

IUPACN-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
SMILESCOC[C@H](C)n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O3S/c1-17(15-30-2)27-22(29)19-11-6-7-12-20(19)25-23(27)31-16-21(28)26(14-8-13-24)18-9-4-3-5-10-18/h3-7,9-12,17H,8,14-16H2,1-2H3/t17-/m0/s1
InChIKeyISPMDCSJMCIXSA-KRWDZBQOSA-N
MW436.54 g/mol
LogP3.64
Rot. Bonds9

About N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide

N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 2419879) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
PubChem CID2419879
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
SMILESCOC[C@H](C)n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O3S/c1-17(15-30-2)27-22(29)19-11-6-7-12-20(19)25-23(27)31-16-21(28)26(14-8-13-24)18-9-4-3-5-10-18/h3-7,9-12,17H,8,14-16H2,1-2H3/t17-/m0/s1
InChIKeyISPMDCSJMCIXSA-KRWDZBQOSA-N
XLogP3.64
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317
N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2521772
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 42982113
3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5035185
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
3-(1-methoxypropan-2-yl)-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 3941274
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 16510043
3-[(2S)-1-methoxypropan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2097838
N-(2-cyanoethyl)-2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 51329460

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide (CID 2419879) is N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide is COC[C@H](C)n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is ISPMDCSJMCIXSA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-17(15-30-2)27-22(29)19-11-6-7-12-20(19)25-23(27)31-16-21(28)26(14-8-13-24)18-9-4-3-5-10-18/h3-7,9-12,17H,8,14-16H2,1-2H3/t17-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 436.54 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 2419879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).