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

C18H20N2O6S — CID 7849296

IUPACmethyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
SMILESCOC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H20N2O6S/c1-24-15(21)10-27-18-19-14-8-11(17(23)25-2)5-6-13(14)16(22)20(18)9-12-4-3-7-26-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyPCDNJWHVPVSHBH-LBPRGKRZSA-N
MW392.43 g/mol
LogP1.63
Rot. Bonds6

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

methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate (PubChem CID 7849296) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
PubChem CID7849296
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Namemethyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
SMILESCOC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H20N2O6S/c1-24-15(21)10-27-18-19-14-8-11(17(23)25-2)5-6-13(14)16(22)20(18)9-12-4-3-7-26-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyPCDNJWHVPVSHBH-LBPRGKRZSA-N
XLogP1.63
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

methyl 4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7849223
methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849277
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 41085334
methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
CID 92707017
methyl 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 40784451
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-[(1S)-1-cyanoethyl]sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849259
methyl 3-(2-methylpropyl)-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8639845
methyl 4-oxo-2-[(1R)-2-oxocycloheptyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 36581105
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8638440
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-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
The IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate (CID 7849296) is methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate is COC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1C[C@@H]1CCCO1.
What is the InChIKey of methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
The InChIKey is PCDNJWHVPVSHBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-24-15(21)10-27-18-19-14-8-11(17(23)25-2)5-6-13(14)16(22)20(18)9-12-4-3-7-26-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate is sourced from PubChem (CID 7849296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).