methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate

C16H18N2O4S — CID 7849277

IUPACmethyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SC)nc2c1
InChIInChI=1S/C16H18N2O4S/c1-21-15(20)10-5-6-12-13(8-10)17-16(23-2)18(14(12)19)9-11-4-3-7-22-11/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m0/s1
InChIKeyKKACWLQDMUYBHV-NSHDSACASA-N
MW334.40 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate

methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate (PubChem CID 7849277) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
PubChem CID7849277
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SC)nc2c1
InChIInChI=1S/C16H18N2O4S/c1-21-15(20)10-5-6-12-13(8-10)17-16(23-2)18(14(12)19)9-11-4-3-7-22-11/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m0/s1
InChIKeyKKACWLQDMUYBHV-NSHDSACASA-N
XLogP2.08
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849296
methyl 2-[(1S)-1-cyanoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849259
methyl 4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7849223
methyl 4-oxo-2-[(1R)-2-oxocycloheptyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 36581105
methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 41085334
methyl 2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849207
methyl 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 40784451
methyl 3-(2-methylpropyl)-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8639845
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8638440
methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 31874277
methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
CID 92707017
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42584878

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
The IUPAC name of methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate (CID 7849277) is methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SC)nc2c1.
What is the InChIKey of methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
The InChIKey is KKACWLQDMUYBHV-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-21-15(20)10-5-6-12-13(8-10)17-16(23-2)18(14(12)19)9-11-4-3-7-22-11/h5-6,8,11H,3-4,7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate is sourced from PubChem (CID 7849277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).