methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate

C12H10N4O3S — CID 53490168

IUPACmethyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(N)c(SCC#N)nc2c1
InChIInChI=1S/C12H10N4O3S/c1-19-11(18)7-2-3-8-9(6-7)15-12(20-5-4-13)16(14)10(8)17/h2-3,6H,5,14H2,1H3
InChIKeyLTFOKTJAZHQRQF-UHFFFAOYSA-N
MW290.30 g/mol
LogP0.51
Rot. Bonds3

About methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate

methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 53490168) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate
PubChem CID53490168
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Namemethyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(N)c(SCC#N)nc2c1
InChIInChI=1S/C12H10N4O3S/c1-19-11(18)7-2-3-8-9(6-7)15-12(20-5-4-13)16(14)10(8)17/h2-3,6H,5,14H2,1H3
InChIKeyLTFOKTJAZHQRQF-UHFFFAOYSA-N
XLogP0.51
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178
methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490167
2-(cyanomethylsulfanyl)-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 42584945
methyl 2-(2-cyanoethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849143
methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate
CID 7953789
2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 27476467
2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362039
methyl 2-(4-cyanobutylsulfanyl)-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 112785407
3-benzyl-2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360952
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957632

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate (CID 53490168) is methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(N)c(SCC#N)nc2c1.
What is the InChIKey of methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is LTFOKTJAZHQRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c1-19-11(18)7-2-3-8-9(6-7)15-12(20-5-4-13)16(14)10(8)17/h2-3,6H,5,14H2,1H3.
What are the key properties of methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate?
methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 290.30 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 53490168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).