methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate

C11H10N2O3S — CID 135657698

IUPACmethyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(SC)nc2c1
InChIInChI=1S/C11H10N2O3S/c1-16-10(15)6-3-4-7-8(5-6)12-11(17-2)13-9(7)14/h3-5H,1-2H3,(H,12,13,14)
InChIKeyAVWYGLBHFMAKGR-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.43
Rot. Bonds2

About methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135657698) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135657698
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Namemethyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(SC)nc2c1
InChIInChI=1S/C11H10N2O3S/c1-16-10(15)6-3-4-7-8(5-6)12-11(17-2)13-9(7)14/h3-5H,1-2H3,(H,12,13,14)
InChIKeyAVWYGLBHFMAKGR-UHFFFAOYSA-N
XLogP1.43
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135600161
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207
methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
CID 135887550
methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135794490
methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
CID 135780451
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
methyl 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135939363
methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135736499
methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135836476
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673
methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309525

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate (CID 135657698) is methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(SC)nc2c1.
What is the InChIKey of methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is AVWYGLBHFMAKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-16-10(15)6-3-4-7-8(5-6)12-11(17-2)13-9(7)14/h3-5H,1-2H3,(H,12,13,14).
What are the key properties of methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 250.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135657698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).