[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H18N2O5S2 — CID 7835119

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C17H18N2O5S2/c18-26(22,23)12-7-5-11(6-8-12)19-16(20)9-24-17(21)14-10-25-15-4-2-1-3-13(14)15/h5-8,10H,1-4,9H2,(H,19,20)(H2,18,22,23)
InChIKeyDKHAHGZGAZLPCX-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.07
Rot. Bonds5

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7835119) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7835119
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C17H18N2O5S2/c18-26(22,23)12-7-5-11(6-8-12)19-16(20)9-24-17(21)14-10-25-15-4-2-1-3-13(14)15/h5-8,10H,1-4,9H2,(H,19,20)(H2,18,22,23)
InChIKeyDKHAHGZGAZLPCX-UHFFFAOYSA-N
XLogP2.07
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146376
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835273
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830684
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835632
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987624
[2-(2-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835423
[2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835448
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-hydroxythiophene-2-carboxylate
CID 166201469
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835146
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 55316135
[2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835299
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18777845

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7835119) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DKHAHGZGAZLPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c18-26(22,23)12-7-5-11(6-8-12)19-16(20)9-24-17(21)14-10-25-15-4-2-1-3-13(14)15/h5-8,10H,1-4,9H2,(H,19,20)(H2,18,22,23).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7835119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).