3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C23H24N4O4S — CID 3236090

IUPAC3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(SCC#N)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C23H24N4O4S/c1-30-19-8-7-16(15-20(19)31-2)9-12-25-21(28)10-13-27-22(29)17-5-3-4-6-18(17)26-23(27)32-14-11-24/h3-8,15H,9-10,12-14H2,1-2H3,(H,25,28)
InChIKeyIEJZUTDMAKBNGM-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.78
Rot. Bonds10

About 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 3236090) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID3236090
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(SCC#N)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C23H24N4O4S/c1-30-19-8-7-16(15-20(19)31-2)9-12-25-21(28)10-13-27-22(29)17-5-3-4-6-18(17)26-23(27)32-14-11-24/h3-8,15H,9-10,12-14H2,1-2H3,(H,25,28)
InChIKeyIEJZUTDMAKBNGM-UHFFFAOYSA-N
XLogP2.78
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 3236090) is 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)CCn2c(SCC#N)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is IEJZUTDMAKBNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-30-19-8-7-16(15-20(19)31-2)9-12-25-21(28)10-13-27-22(29)17-5-3-4-6-18(17)26-23(27)32-14-11-24/h3-8,15H,9-10,12-14H2,1-2H3,(H,25,28).
What are the key properties of 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 452.54 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 3236090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).