ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate

C20H20N2O3S — CID 1414598

IUPACethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H20N2O3S/c1-3-25-19(24)14(2)26-20-21-17-12-8-7-11-16(17)18(23)22(20)13-15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyRKYYEEISPKCFOA-AWEZNQCLSA-N
MW368.46 g/mol
LogP3.49
Rot. Bonds6

About ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate

ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate (PubChem CID 1414598) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
PubChem CID1414598
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Nameethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H20N2O3S/c1-3-25-19(24)14(2)26-20-21-17-12-8-7-11-16(17)18(23)22(20)13-15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyRKYYEEISPKCFOA-AWEZNQCLSA-N
XLogP3.49
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564
3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one
CID 2402566
(2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 2550961
ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 93126198
ethyl (2S)-2-(3-methoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 942363
(2R)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2618889
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112780256
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 112780266
1-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 55525766

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate (CID 1414598) is ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate is CCOC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate?
The InChIKey is RKYYEEISPKCFOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-3-25-19(24)14(2)26-20-21-17-12-8-7-11-16(17)18(23)22(20)13-15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate?
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate has a molecular weight of 368.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 1414598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).