methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate

C20H26N2O4S — CID 7849075

IUPACmethyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC3CCCCC3)nc2c1
InChIInChI=1S/C20H26N2O4S/c1-13(23)11-22-18(24)16-9-8-15(19(25)26-2)10-17(16)21-20(22)27-12-14-6-4-3-5-7-14/h8-10,13-14,23H,3-7,11-12H2,1-2H3/t13-/m1/s1
InChIKeyKLJAQRVNANLVFS-CYBMUJFWSA-N
MW390.51 g/mol
LogP3.24
Rot. Bonds6

About methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate

methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 7849075) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
PubChem CID7849075
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namemethyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC3CCCCC3)nc2c1
InChIInChI=1S/C20H26N2O4S/c1-13(23)11-22-18(24)16-9-8-15(19(25)26-2)10-17(16)21-20(22)27-12-14-6-4-3-5-7-14/h8-10,13-14,23H,3-7,11-12H2,1-2H3/t13-/m1/s1
InChIKeyKLJAQRVNANLVFS-CYBMUJFWSA-N
XLogP3.24
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8638440
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 3-(2-methylpropyl)-4-oxo-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazoline-7-carboxylate
CID 8639845
methyl 3-[(2R)-2-hydroxypropyl]-2-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 7848968
methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272
methyl 2-(2-cyanoethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849143
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(3S)-2-oxooxolan-3-yl]sulfanylquinazoline-7-carboxylate
CID 7849131
methyl 3-[(2S)-2-hydroxypropyl]-4-oxo-2-[(1R)-1-phenylethyl]sulfanylquinazoline-7-carboxylate
CID 7848952
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957610
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 40942332

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate (CID 7849075) is methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC3CCCCC3)nc2c1.
What is the InChIKey of methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate?
The InChIKey is KLJAQRVNANLVFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-13(23)11-22-18(24)16-9-8-15(19(25)26-2)10-17(16)21-20(22)27-12-14-6-4-3-5-7-14/h8-10,13-14,23H,3-7,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate?
methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylmethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 7849075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).