methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate

C24H23FN2O6S — CID 31874277

IUPACmethyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCc3cc(F)cc4c3OCOC4)nc2c1
InChIInChI=1S/C24H23FN2O6S/c1-30-23(29)14-4-5-19-20(9-14)26-24(27(22(19)28)10-18-3-2-6-32-18)34-12-16-8-17(25)7-15-11-31-13-33-21(15)16/h4-5,7-9,18H,2-3,6,10-13H2,1H3/t18-/m1/s1
InChIKeyKEEAVEVQMGVISX-GOSISDBHSA-N
MW486.52 g/mol
LogP3.66
Rot. Bonds6

About methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate

methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate (PubChem CID 31874277) has the molecular formula C24H23FN2O6S and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
PubChem CID31874277
Molecular FormulaC24H23FN2O6S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Namemethyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCc3cc(F)cc4c3OCOC4)nc2c1
InChIInChI=1S/C24H23FN2O6S/c1-30-23(29)14-4-5-19-20(9-14)26-24(27(22(19)28)10-18-3-2-6-32-18)34-12-16-8-17(25)7-15-11-31-13-33-21(15)16/h4-5,7-9,18H,2-3,6,10-13H2,1H3/t18-/m1/s1
InChIKeyKEEAVEVQMGVISX-GOSISDBHSA-N
XLogP3.66
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849277
methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849296
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 4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-(2-oxo-2-propan-2-yloxyethyl)sulfanylquinazoline-7-carboxylate
CID 7849223
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)-N-propan-2-ylquinazoline-7-carboxamide
CID 50806615
methyl 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 40784451
methyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 41085334
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
2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42585003
2-benzylsulfanyl-N-(2-methoxyethyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92893254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate (CID 31874277) is methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCc3cc(F)cc4c3OCOC4)nc2c1.
What is the InChIKey of methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
The InChIKey is KEEAVEVQMGVISX-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23FN2O6S/c1-30-23(29)14-4-5-19-20(9-14)26-24(27(22(19)28)10-18-3-2-6-32-18)34-12-16-8-17(25)7-15-11-31-13-33-21(15)16/h4-5,7-9,18H,2-3,6,10-13H2,1H3/t18-/m1/s1.
What are the key properties of methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate?
methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate is sourced from PubChem (CID 31874277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).