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

C21H26N2O5S — CID 6601105

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C21H26N2O5S/c1-4-17-14(3)20(16-8-6-7-9-18(16)22-17)21(25)28-12-19(24)23(5-2)15-10-11-29(26,27)13-15/h6-9,15H,4-5,10-13H2,1-3H3/t15-/m0/s1
InChIKeyCGFWYXSBJHYYMK-HNNXBMFYSA-N
MW418.52 g/mol
LogP2.30
Rot. Bonds6

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

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 6601105) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID6601105
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C21H26N2O5S/c1-4-17-14(3)20(16-8-6-7-9-18(16)22-17)21(25)28-12-19(24)23(5-2)15-10-11-29(26,27)13-15/h6-9,15H,4-5,10-13H2,1-3H3/t15-/m0/s1
InChIKeyCGFWYXSBJHYYMK-HNNXBMFYSA-N
XLogP2.30
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (3Z)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409077
[2-(dimethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2092337
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 6599662
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2479836
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7853627
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502142
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502149
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 98419299
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578733

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 6601105) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is CGFWYXSBJHYYMK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-17-14(3)20(16-8-6-7-9-18(16)22-17)21(25)28-12-19(24)23(5-2)15-10-11-29(26,27)13-15/h6-9,15H,4-5,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 6601105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).