3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

C22H23N3O4S3 — CID 46656932

IUPAC3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCC1CCc2sc(C(=O)NNC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)cc2C1
InChIInChI=1S/C22H23N3O4S3/c1-14-7-8-19-16(10-14)12-20(31-19)22(27)25-24-21(26)15-4-2-6-18(11-15)32(28,29)23-13-17-5-3-9-30-17/h2-6,9,11-12,14,23H,7-8,10,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyUJFDRVRZFZWVBD-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.49
Rot. Bonds6

About 3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 46656932) has the molecular formula C22H23N3O4S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is 3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID46656932
Molecular FormulaC22H23N3O4S3
Molecular Weight489.64 g/mol
Exact Mass489.09
IUPAC Name3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCC1CCc2sc(C(=O)NNC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)cc2C1
InChIInChI=1S/C22H23N3O4S3/c1-14-7-8-19-16(10-14)12-20(31-19)22(27)25-24-21(26)15-4-2-6-18(11-15)32(28,29)23-13-17-5-3-9-30-17/h2-6,9,11-12,14,23H,7-8,10,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyUJFDRVRZFZWVBD-UHFFFAOYSA-N
XLogP3.49
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55565015
N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 46656836
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35017463
3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 27621480
3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35000765
N-[4-(4-methylpiperidin-1-yl)butyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 55716578
N-(2-methylpiperidin-4-yl)-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 120598211
N-[2-(methylamino)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119499971
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 119612805
(5R)-5-methyl-N-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9071939
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43050504

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 46656932) is 3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is CC1CCc2sc(C(=O)NNC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)cc2C1.
What is the InChIKey of 3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is UJFDRVRZFZWVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S3/c1-14-7-8-19-16(10-14)12-20(31-19)22(27)25-24-21(26)15-4-2-6-18(11-15)32(28,29)23-13-17-5-3-9-30-17/h2-6,9,11-12,14,23H,7-8,10,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 489.64 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 46656932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).