methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate

C14H16N2O3S — CID 687986

IUPACmethyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCCSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC
InChIInChI=1S/C14H16N2O3S/c1-4-16-12(17)10-7-6-9(13(18)19-3)8-11(10)15-14(16)20-5-2/h6-8H,4-5H2,1-3H3
InChIKeyBFQFMESTASTCIV-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.32
Rot. Bonds4

About methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate

methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate (PubChem CID 687986) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate
PubChem CID687986
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCCSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC
InChIInChI=1S/C14H16N2O3S/c1-4-16-12(17)10-7-6-9(13(18)19-3)8-11(10)15-14(16)20-5-2/h6-8H,4-5H2,1-3H3
InChIKeyBFQFMESTASTCIV-UHFFFAOYSA-N
XLogP2.32
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate (CID 687986) is methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate is CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC.
What is the InChIKey of methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate?
The InChIKey is BFQFMESTASTCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-4-16-12(17)10-7-6-9(13(18)19-3)8-11(10)15-14(16)20-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate?
methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2-ethylsulfanyl-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 687986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).