5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H23NO3S2 — CID 51247196

IUPAC5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)cc2C1
InChIInChI=1S/C19H23NO3S2/c1-12-4-9-17-15(10-12)11-18(24-17)19(21)20-13(2)14-5-7-16(8-6-14)25(3,22)23/h5-8,11-13H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyPTUKJAUEBOHPDD-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.77
Rot. Bonds4

About 5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 51247196) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID51247196
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)cc2C1
InChIInChI=1S/C19H23NO3S2/c1-12-4-9-17-15(10-12)11-18(24-17)19(21)20-13(2)14-5-7-16(8-6-14)25(3,22)23/h5-8,11-13H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyPTUKJAUEBOHPDD-UHFFFAOYSA-N
XLogP3.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 37462538
(5R)-5-methyl-N-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9071939
(5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9224077
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402682
4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 43091773
5,5-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]-6,7-dihydro-4H-1-benzothiophene-2-carboxamide
CID 119032991
(5R)-N-[4-(dimethylsulfamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26196137
(5R)-5-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9227743
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
[(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea
CID 9152858
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
dimethyl-[(2S)-2-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-2-phenylethyl]azanium
CID 8937482

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 51247196) is 5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1CCc2sc(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)cc2C1.
What is the InChIKey of 5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is PTUKJAUEBOHPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-12-4-9-17-15(10-12)11-18(24-17)19(21)20-13(2)14-5-7-16(8-6-14)25(3,22)23/h5-8,11-13H,4,9-10H2,1-3H3,(H,20,21).
What are the key properties of 5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51247196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).