[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C23H23ClN4O5S2 — CID 25043772

IUPAC[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIInChI=1S/C23H23ClN4O5S2/c1-2-17(33-23(30)19-13-14-5-3-4-6-18(14)34-19)22(29)25-15-7-9-16(10-8-15)35(31,32)28-21-12-11-20(24)26-27-21/h7-13,17H,2-6H2,1H3,(H,25,29)(H,27,28)
InChIKeyRRDMVKXFGUKULP-UHFFFAOYSA-N
MW535.05 g/mol
LogP4.45
Rot. Bonds8

About [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 25043772) has the molecular formula C23H23ClN4O5S2 and a molecular weight of 535.05 g/mol. Its IUPAC name is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID25043772
Molecular FormulaC23H23ClN4O5S2
Molecular Weight535.05 g/mol
Exact Mass534.08
IUPAC Name[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIInChI=1S/C23H23ClN4O5S2/c1-2-17(33-23(30)19-13-14-5-3-4-6-18(14)34-19)22(29)25-15-7-9-16(10-8-15)35(31,32)28-21-12-11-20(24)26-27-21/h7-13,17H,2-6H2,1H3,(H,25,29)(H,27,28)
InChIKeyRRDMVKXFGUKULP-UHFFFAOYSA-N
XLogP4.45
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.05
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23831979
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 25045902
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 42977472
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25037136
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25038496
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25043783
[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23860526
[1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23860398
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238843
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate
CID 25034902

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 25043772) is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1.
What is the InChIKey of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is RRDMVKXFGUKULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O5S2/c1-2-17(33-23(30)19-13-14-5-3-4-6-18(14)34-19)22(29)25-15-7-9-16(10-8-15)35(31,32)28-21-12-11-20(24)26-27-21/h7-13,17H,2-6H2,1H3,(H,25,29)(H,27,28).
What are the key properties of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 535.05 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 25043772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).