methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate

C20H20N2O6S — CID 7848890

IUPACmethyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SC[C@H]3CCOCO3)nc2c1
InChIInChI=1S/C20H20N2O6S/c1-25-19(24)13-4-5-16-17(9-13)21-20(29-11-15-6-8-26-12-28-15)22(18(16)23)10-14-3-2-7-27-14/h2-5,7,9,15H,6,8,10-12H2,1H3/t15-/m1/s1
InChIKeySCUMHUCNUDOWMX-OAHLLOKOSA-N
MW416.46 g/mol
LogP2.68
Rot. Bonds6

About methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 7848890) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
PubChem CID7848890
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Namemethyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SC[C@H]3CCOCO3)nc2c1
InChIInChI=1S/C20H20N2O6S/c1-25-19(24)13-4-5-16-17(9-13)21-20(29-11-15-6-8-26-12-28-15)22(18(16)23)10-14-3-2-7-27-14/h2-5,7,9,15H,6,8,10-12H2,1H3/t15-/m1/s1
InChIKeySCUMHUCNUDOWMX-OAHLLOKOSA-N
XLogP2.68
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-(furan-2-ylmethyl)-2-[[(2S)-oxan-2-yl]methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 7848874
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957610
methyl 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849047
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849050
methyl 2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 55322200
methyl 3-(furan-2-ylmethyl)-2-(2-methylpropylsulfanyl)-4-oxoquinazoline-7-carboxylate
CID 7848917
methyl 3-(furan-2-ylmethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 24521595
methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 112771251
methyl 2-(4-cyanobutylsulfanyl)-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 112785407
methyl 3-(2-methylpropyl)-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8639845
7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
CID 17392958
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8638440

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate (CID 7848890) is methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SC[C@H]3CCOCO3)nc2c1.
What is the InChIKey of methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is SCUMHUCNUDOWMX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-25-19(24)13-4-5-16-17(9-13)21-20(29-11-15-6-8-26-12-28-15)22(18(16)23)10-14-3-2-7-27-14/h2-5,7,9,15H,6,8,10-12H2,1H3/t15-/m1/s1.
What are the key properties of methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 7848890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).