ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate

C20H23NO6S — CID 8736514

IUPACethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COC(=O)C[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1C
InChIInChI=1S/C20H23NO6S/c1-3-26-20(23)19-13(2)15-6-4-5-7-16(15)21-17(19)11-27-18(22)10-14-8-9-28(24,25)12-14/h4-7,14H,3,8-12H2,1-2H3/t14-/m1/s1
InChIKeyWLFSCMAKUKUWKT-CQSZACIVSA-N
MW405.47 g/mol
LogP2.59
Rot. Bonds6

About ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate

ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate (PubChem CID 8736514) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
PubChem CID8736514
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Nameethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COC(=O)C[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1C
InChIInChI=1S/C20H23NO6S/c1-3-26-20(23)19-13(2)15-6-4-5-7-16(15)21-17(19)11-27-18(22)10-14-8-9-28(24,25)12-14/h4-7,14H,3,8-12H2,1-2H3/t14-/m1/s1
InChIKeyWLFSCMAKUKUWKT-CQSZACIVSA-N
XLogP2.59
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8736144
ethyl 2-[[2-(2-fluorophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8661348
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502149
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502142
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451
ethyl 4-methyl-2-[[2-(6-methyl-3-pyridinyl)acetyl]oxymethyl]quinoline-3-carboxylate
CID 55994724
ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 55311791
ethyl 2-[[2-(4-acetamidophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8611562
ethyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 4803634
ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 55309589
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 6601105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate (CID 8736514) is ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(COC(=O)C[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The InChIKey is WLFSCMAKUKUWKT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-3-26-20(23)19-13(2)15-6-4-5-7-16(15)21-17(19)11-27-18(22)10-14-8-9-28(24,25)12-14/h4-7,14H,3,8-12H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 8736514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).