N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C23H23Cl2N3O5S2 — CID 10166331

IUPACN-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1cc(C)cc(C)c1NC(=O)c1sc2c(c1S(=O)(=O)Nc1onc(C)c1Cl)CC(Cl)CC2
InChIInChI=1S/C23H23Cl2N3O5S2/c1-10-7-11(2)19(15(8-10)13(4)29)26-22(30)20-21(16-9-14(24)5-6-17(16)34-20)35(31,32)28-23-18(25)12(3)27-33-23/h7-8,14,28H,5-6,9H2,1-4H3,(H,26,30)
InChIKeyYDMBSMJQNLDLGG-UHFFFAOYSA-N
MW556.49 g/mol
LogP5.67
Rot. Bonds6

About N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 10166331) has the molecular formula C23H23Cl2N3O5S2 and a molecular weight of 556.49 g/mol. Its IUPAC name is N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID10166331
Molecular FormulaC23H23Cl2N3O5S2
Molecular Weight556.49 g/mol
Exact Mass555.05
IUPAC NameN-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1cc(C)cc(C)c1NC(=O)c1sc2c(c1S(=O)(=O)Nc1onc(C)c1Cl)CC(Cl)CC2
InChIInChI=1S/C23H23Cl2N3O5S2/c1-10-7-11(2)19(15(8-10)13(4)29)26-22(30)20-21(16-9-14(24)5-6-17(16)34-20)35(31,32)28-23-18(25)12(3)27-33-23/h7-8,14,28H,5-6,9H2,1-4H3,(H,26,30)
InChIKeyYDMBSMJQNLDLGG-UHFFFAOYSA-N
XLogP5.67
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 10166331) is N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(=O)c1cc(C)cc(C)c1NC(=O)c1sc2c(c1S(=O)(=O)Nc1onc(C)c1Cl)CC(Cl)CC2.
What is the InChIKey of N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YDMBSMJQNLDLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O5S2/c1-10-7-11(2)19(15(8-10)13(4)29)26-22(30)20-21(16-9-14(24)5-6-17(16)34-20)35(31,32)28-23-18(25)12(3)27-33-23/h7-8,14,28H,5-6,9H2,1-4H3,(H,26,30).
What are the key properties of N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 556.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-4,6-dimethylphenyl)-5-chloro-3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10166331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).