[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C18H20N2O5S — CID 7284486

IUPAC[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O5S/c1-19-10-5-8-16(19)18(22)25-12-17(21)20(14-6-3-2-4-7-14)15-9-11-26(23,24)13-15/h2-8,10,15H,9,11-13H2,1H3/t15-/m0/s1
InChIKeyINCCEJSVIKTMPL-HNNXBMFYSA-N
MW376.43 g/mol
LogP1.40
Rot. Bonds5

About [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7284486) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7284486
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O5S/c1-19-10-5-8-16(19)18(22)25-12-17(21)20(14-6-3-2-4-7-14)15-9-11-26(23,24)13-15/h2-8,10,15H,9,11-13H2,1H3/t15-/m0/s1
InChIKeyINCCEJSVIKTMPL-HNNXBMFYSA-N
XLogP1.40
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554143
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549841
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673470
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867468
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849511
[2-(N-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 55307547
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972737
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661234
methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
CID 7763982
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8009492

Frequently Asked Questions

What is the IUPAC name of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 7284486) is [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is INCCEJSVIKTMPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-19-10-5-8-16(19)18(22)25-12-17(21)20(14-6-3-2-4-7-14)15-9-11-26(23,24)13-15/h2-8,10,15H,9,11-13H2,1H3/t15-/m0/s1.
What are the key properties of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7284486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).