[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H19NO5S2 — CID 8987624

IUPAC[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCS(=O)(=O)c1ccccc1NC(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C18H19NO5S2/c1-26(22,23)16-9-5-3-7-14(16)19-17(20)10-24-18(21)13-11-25-15-8-4-2-6-12(13)15/h3,5,7,9,11H,2,4,6,8,10H2,1H3,(H,19,20)
InChIKeyUVZRNHILCHCAKQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.83
Rot. Bonds5

About [2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8987624) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is [2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8987624
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Name[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCS(=O)(=O)c1ccccc1NC(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C18H19NO5S2/c1-26(22,23)16-9-5-3-7-14(16)19-17(20)10-24-18(21)13-11-25-15-8-4-2-6-12(13)15/h3,5,7,9,11H,2,4,6,8,10H2,1H3,(H,19,20)
InChIKeyUVZRNHILCHCAKQ-UHFFFAOYSA-N
XLogP2.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835423
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835119
[2-(2-methylanilino)-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40783544
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835146
[2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835448
[2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 9310726
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830684
[2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835299
[2-(2-methylsulfonylanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8738370
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725538
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 27028616
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 8887030

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8987624) is [2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CS(=O)(=O)c1ccccc1NC(=O)COC(=O)c1csc2c1CCCC2.
What is the InChIKey of [2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UVZRNHILCHCAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-26(22,23)16-9-5-3-7-14(16)19-17(20)10-24-18(21)13-11-25-15-8-4-2-6-12(13)15/h3,5,7,9,11H,2,4,6,8,10H2,1H3,(H,19,20).
What are the key properties of [2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8987624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).