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

C18H19N3O3S — CID 3242863

IUPACmethyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C3CCCCC3)c(SCC#N)nc2c1
InChIInChI=1S/C18H19N3O3S/c1-24-17(23)12-7-8-14-15(11-12)20-18(25-10-9-19)21(16(14)22)13-5-3-2-4-6-13/h7-8,11,13H,2-6,10H2,1H3
InChIKeyQMBDLPUKRMHLRZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.30
Rot. Bonds4

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

methyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate (PubChem CID 3242863) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is methyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate
PubChem CID3242863
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Namemethyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C3CCCCC3)c(SCC#N)nc2c1
InChIInChI=1S/C18H19N3O3S/c1-24-17(23)12-7-8-14-15(11-12)20-18(25-10-9-19)21(16(14)22)13-5-3-2-4-6-13/h7-8,11,13H,2-6,10H2,1H3
InChIKeyQMBDLPUKRMHLRZ-UHFFFAOYSA-N
XLogP3.30
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate (CID 3242863) is methyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(C3CCCCC3)c(SCC#N)nc2c1.
What is the InChIKey of methyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate?
The InChIKey is QMBDLPUKRMHLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-24-17(23)12-7-8-14-15(11-12)20-18(25-10-9-19)21(16(14)22)13-5-3-2-4-6-13/h7-8,11,13H,2-6,10H2,1H3.
What are the key properties of methyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate?
methyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyanomethylsulfanyl)-3-cyclohexyl-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 3242863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).