[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

C17H18N2O5S — CID 8549841

IUPAC[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc[nH]1
InChIInChI=1S/C17H18N2O5S/c20-16(11-24-17(21)15-7-4-9-18-15)19(13-5-2-1-3-6-13)14-8-10-25(22,23)12-14/h1-7,9,14,18H,8,10-12H2/t14-/m1/s1
InChIKeyVAQBZFQQGXQPKG-CQSZACIVSA-N
MW362.41 g/mol
LogP1.39
Rot. Bonds5

About [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8549841) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8549841
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc[nH]1
InChIInChI=1S/C17H18N2O5S/c20-16(11-24-17(21)15-7-4-9-18-15)19(13-5-2-1-3-6-13)14-8-10-25(22,23)12-14/h1-7,9,14,18H,8,10-12H2/t14-/m1/s1
InChIKeyVAQBZFQQGXQPKG-CQSZACIVSA-N
XLogP1.39
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
[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] 1-methylpyrrole-2-carboxylate
CID 7284486
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661234
[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] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972737
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-phenylacetamide
CID 7817842
[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] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849511
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798844
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 17479081
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7816188

Frequently Asked Questions

What is the IUPAC name of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8549841) is [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is O=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc[nH]1.
What is the InChIKey of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is VAQBZFQQGXQPKG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O5S/c20-16(11-24-17(21)15-7-4-9-18-15)19(13-5-2-1-3-6-13)14-8-10-25(22,23)12-14/h1-7,9,14,18H,8,10-12H2/t14-/m1/s1.
What are the key properties of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8549841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).