[2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C19H16N2O5S3 — CID 6519476

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1
InChIInChI=1S/C19H16N2O5S3/c20-29(24,25)15-6-1-4-13(10-15)21-18(22)12-26-19(23)16(17-7-3-9-28-17)11-14-5-2-8-27-14/h1-11H,12H2,(H,21,22)(H2,20,24,25)/b16-11+
InChIKeySVDCCPLEGUQABJ-LFIBNONCSA-N
MW448.55 g/mol
LogP3.18
Rot. Bonds7

About [2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 6519476) has the molecular formula C19H16N2O5S3 and a molecular weight of 448.55 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID6519476
Molecular FormulaC19H16N2O5S3
Molecular Weight448.55 g/mol
Exact Mass448.02
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1
InChIInChI=1S/C19H16N2O5S3/c20-29(24,25)15-6-1-4-13(10-15)21-18(22)12-26-19(23)16(17-7-3-9-28-17)11-14-5-2-8-27-14/h1-11H,12H2,(H,21,22)(H2,20,24,25)/b16-11+
InChIKeySVDCCPLEGUQABJ-LFIBNONCSA-N
XLogP3.18
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 2385410
CID 2385410
CID 4091312
CID 4091312
CID 4208851
CID 4208851
CID 4275413
CID 4275413
CID 4830718
CID 4830718
CID 5042170
CID 5042170
CID 5797348
CID 5797348
CID 6520257
CID 6520257
CID 4574297
CID 4574297
CID 5009011
CID 5009011
CID 2642213
CID 2642213
CID 4570540
CID 4570540

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 6519476) is [2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is NS(=O)(=O)c1cccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is SVDCCPLEGUQABJ-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16N2O5S3/c20-29(24,25)15-6-1-4-13(10-15)21-18(22)12-26-19(23)16(17-7-3-9-28-17)11-14-5-2-8-27-14/h1-11H,12H2,(H,21,22)(H2,20,24,25)/b16-11+.
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 448.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 6519476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).