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

C18H19NO7S — CID 7897272

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19NO7S/c1-2-19(12-7-8-27(23,24)11-12)17(21)10-25-18(22)16-9-14(20)13-5-3-4-6-15(13)26-16/h3-6,9,12H,2,7-8,10-11H2,1H3/t12-/m0/s1
InChIKeyIEZZAXZEKUHEEJ-LBPRGKRZSA-N
MW393.42 g/mol
LogP0.99
Rot. Bonds5

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

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 7897272) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID7897272
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H19NO7S/c1-2-19(12-7-8-27(23,24)11-12)17(21)10-25-18(22)16-9-14(20)13-5-3-4-6-15(13)26-16/h3-6,9,12H,2,7-8,10-11H2,1H3/t12-/m0/s1
InChIKeyIEZZAXZEKUHEEJ-LBPRGKRZSA-N
XLogP0.99
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9417318
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7765361
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2479836
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 26818977
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984768
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384465
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7853627
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 16531529
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511507
N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 26818975

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 7897272) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate is CCN(C(=O)COC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is IEZZAXZEKUHEEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-2-19(12-7-8-27(23,24)11-12)17(21)10-25-18(22)16-9-14(20)13-5-3-4-6-15(13)26-16/h3-6,9,12H,2,7-8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 7897272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).