methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate

C14H13N3O3S — CID 9066302

IUPACmethyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SCC#N)nc2ccccc2c1=O
InChIInChI=1S/C14H13N3O3S/c1-20-12(18)6-8-17-13(19)10-4-2-3-5-11(10)16-14(17)21-9-7-15/h2-5H,6,8-9H2,1H3
InChIKeyACJQGBLHDBEDIQ-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.58
Rot. Bonds5

About methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate

methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate (PubChem CID 9066302) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
PubChem CID9066302
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Namemethyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SCC#N)nc2ccccc2c1=O
InChIInChI=1S/C14H13N3O3S/c1-20-12(18)6-8-17-13(19)10-4-2-3-5-11(10)16-14(17)21-9-7-15/h2-5H,6,8-9H2,1H3
InChIKeyACJQGBLHDBEDIQ-UHFFFAOYSA-N
XLogP1.58
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide
CID 3243886
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 9066377
N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide
CID 5097572
methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644775
methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 8677249
methyl 3-[4-oxo-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-3-yl]propanoate
CID 9066349
methyl 3-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644654
3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium
CID 9375415
methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 9066337
methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 18776453

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate (CID 9066302) is methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate is COC(=O)CCn1c(SCC#N)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate?
The InChIKey is ACJQGBLHDBEDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-20-12(18)6-8-17-13(19)10-4-2-3-5-11(10)16-14(17)21-9-7-15/h2-5H,6,8-9H2,1H3.
What are the key properties of methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate?
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate has a molecular weight of 303.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate is sourced from PubChem (CID 9066302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).