ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate

C25H30N2O6S — CID 93126212

IUPACethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
SMILESCCC[C@@H](Sc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1-c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C25H30N2O6S/c1-7-9-19(24(29)33-8-2)34-25-26-20-17(14-18(30-4)21(31-5)22(20)32-6)23(28)27(25)16-12-10-15(3)11-13-16/h10-14,19H,7-9H2,1-6H3/t19-/m1/s1
InChIKeyCRPCPHAWEVAGSQ-LJQANCHMSA-N
MW486.59 g/mol
LogP4.54
Rot. Bonds10

About ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate

ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate (PubChem CID 93126212) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
PubChem CID93126212
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Nameethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
SMILESCCC[C@@H](Sc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1-c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C25H30N2O6S/c1-7-9-19(24(29)33-8-2)34-25-26-20-17(14-18(30-4)21(31-5)22(20)32-6)23(28)27(25)16-12-10-15(3)11-13-16/h10-14,19H,7-9H2,1-6H3/t19-/m1/s1
InChIKeyCRPCPHAWEVAGSQ-LJQANCHMSA-N
XLogP4.54
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 93126198
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
CID 93126162
ethyl (2S)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
CID 93126161
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114
ethyl (2S)-2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158585
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6,7,8-trimethoxy-3-(4-methoxyphenyl)quinazolin-4-one
CID 42806067
2-[(3,4-difluorophenyl)methylsulfanyl]-6,7,8-trimethoxy-3-phenylquinazolin-4-one
CID 42806010
6,7-dimethoxy-2-methyl-3-(4-methylphenyl)quinazolin-4-one
CID 808669
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
CID 27137096
ethyl 2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpentanoate
CID 42805883

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate?
The IUPAC name of ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate (CID 93126212) is ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate.
What is the SMILES notation for ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate?
The canonical SMILES for ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate is CCC[C@@H](Sc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1-c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate?
The InChIKey is CRPCPHAWEVAGSQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-7-9-19(24(29)33-8-2)34-25-26-20-17(14-18(30-4)21(31-5)22(20)32-6)23(28)27(25)16-12-10-15(3)11-13-16/h10-14,19H,7-9H2,1-6H3/t19-/m1/s1.
What are the key properties of ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate?
ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate has a molecular weight of 486.59 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate is sourced from PubChem (CID 93126212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).