[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate

C15H15NO6S — CID 7193729

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2o1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H15NO6S/c17-14(16-11-5-6-23(19,20)9-11)8-21-15(18)13-7-10-3-1-2-4-12(10)22-13/h1-4,7,11H,5-6,8-9H2,(H,16,17)/t11-/m0/s1
InChIKeyRBAURDOUNACICK-NSHDSACASA-N
MW337.35 g/mol
LogP0.89
Rot. Bonds4

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 7193729) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
PubChem CID7193729
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2o1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H15NO6S/c17-14(16-11-5-6-23(19,20)9-11)8-21-15(18)13-7-10-3-1-2-4-12(10)22-13/h1-4,7,11H,5-6,8-9H2,(H,16,17)/t11-/m0/s1
InChIKeyRBAURDOUNACICK-NSHDSACASA-N
XLogP0.89
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795706
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193776
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468728
N-(1,1-dioxothiolan-3-yl)-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide
CID 42650118
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-yloxyacetate
CID 3461875
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-oxochromene-3-carboxamide
CID 110673344
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703857
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2999970

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 7193729) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate is O=C(COC(=O)c1cc2ccccc2o1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The InChIKey is RBAURDOUNACICK-NSHDSACASA-N. The full InChI is InChI=1S/C15H15NO6S/c17-14(16-11-5-6-23(19,20)9-11)8-21-15(18)13-7-10-3-1-2-4-12(10)22-13/h1-4,7,11H,5-6,8-9H2,(H,16,17)/t11-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 337.35 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7193729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).