[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H20N4O5S2 — CID 25043320

IUPAC[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H20N4O5S2/c26-19(13-30-20(27)18-12-14-4-1-2-5-17(14)31-18)24-15-6-8-16(9-7-15)32(28,29)25-21-22-10-3-11-23-21/h3,6-12H,1-2,4-5,13H2,(H,24,26)(H,22,23,25)
InChIKeyTXNNDWRYRBHELT-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.01
Rot. Bonds7

About [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 25043320) has the molecular formula C21H20N4O5S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID25043320
Molecular FormulaC21H20N4O5S2
Molecular Weight472.55 g/mol
Exact Mass472.09
IUPAC Name[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H20N4O5S2/c26-19(13-30-20(27)18-12-14-4-1-2-5-17(14)31-18)24-15-6-8-16(9-7-15)32(28,29)25-21-22-10-3-11-23-21/h3,6-12H,1-2,4-5,13H2,(H,24,26)(H,22,23,25)
InChIKeyTXNNDWRYRBHELT-UHFFFAOYSA-N
XLogP3.01
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 16608865
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238592
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238591
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4590438
[2-oxo-2-(4-phenoxyanilino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238979
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291972
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352121
[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7158819
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615898

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 25043320) is [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCC2)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is TXNNDWRYRBHELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S2/c26-19(13-30-20(27)18-12-14-4-1-2-5-17(14)31-18)24-15-6-8-16(9-7-15)32(28,29)25-21-22-10-3-11-23-21/h3,6-12H,1-2,4-5,13H2,(H,24,26)(H,22,23,25).
What are the key properties of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 25043320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).