ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate

C23H26N2O6S — CID 93126198

IUPACethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)[C@H](C)Sc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C23H26N2O6S/c1-6-31-22(27)14(2)32-23-24-18-16(12-17(28-3)19(29-4)20(18)30-5)21(26)25(23)13-15-10-8-7-9-11-15/h7-12,14H,6,13H2,1-5H3/t14-/m0/s1
InChIKeyUBDWLNJMHBTEAO-AWEZNQCLSA-N
MW458.54 g/mol
LogP3.51
Rot. Bonds9

About ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate

ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate (PubChem CID 93126198) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
PubChem CID93126198
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Nameethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)[C@H](C)Sc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C23H26N2O6S/c1-6-31-22(27)14(2)32-23-24-18-16(12-17(28-3)19(29-4)20(18)30-5)21(26)25(23)13-15-10-8-7-9-11-15/h7-12,14H,6,13H2,1-5H3/t14-/m0/s1
InChIKeyUBDWLNJMHBTEAO-AWEZNQCLSA-N
XLogP3.51
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 1414598
ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
CID 93126212
(2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 2550961
3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 52513239
3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 86050242
3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one
CID 2402566
ethyl (2S)-2-(3-methoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 942363
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 56807150
ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 94777033
3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 2451745

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate (CID 93126198) is ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate is CCOC(=O)[C@H](C)Sc1nc2c(OC)c(OC)c(OC)cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate?
The InChIKey is UBDWLNJMHBTEAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-6-31-22(27)14(2)32-23-24-18-16(12-17(28-3)19(29-4)20(18)30-5)21(26)25(23)13-15-10-8-7-9-11-15/h7-12,14H,6,13H2,1-5H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate?
ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate has a molecular weight of 458.54 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 93126198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).