[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate

C18H16N2O5S — CID 7783654

IUPAC[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)c1ccncc1
InChIInChI=1S/C18H16N2O5S/c21-17(12-25-18(22)14-6-9-19-10-7-14)20(15-4-2-1-3-5-15)16-8-11-26(23,24)13-16/h1-11,16H,12-13H2/t16-/m1/s1
InChIKeyBIVFTBUOVQXCMR-MRXNPFEDSA-N
MW372.40 g/mol
LogP1.58
Rot. Bonds5

About [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate

[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 7783654) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID7783654
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)c1ccncc1
InChIInChI=1S/C18H16N2O5S/c21-17(12-25-18(22)14-6-9-19-10-7-14)20(15-4-2-1-3-5-15)16-8-11-26(23,24)13-16/h1-11,16H,12-13H2/t16-/m1/s1
InChIKeyBIVFTBUOVQXCMR-MRXNPFEDSA-N
XLogP1.58
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate with MolForge

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Related Compounds

[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate
CID 8014856
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535771
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776111
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 2-chlorobenzoate
CID 7775577
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554143
ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
CID 102566492
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648515
[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 47008512
[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 46793961
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-phenoxyacetamide
CID 2910351

Frequently Asked Questions

What is the IUPAC name of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate (CID 7783654) is [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate is O=C(OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)c1ccncc1.
What is the InChIKey of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is BIVFTBUOVQXCMR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16N2O5S/c21-17(12-25-18(22)14-6-9-19-10-7-14)20(15-4-2-1-3-5-15)16-8-11-26(23,24)13-16/h1-11,16H,12-13H2/t16-/m1/s1.
What are the key properties of [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate?
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 7783654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).