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

C21H26N2O2S — CID 55510282

IUPAC5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NCc3ccc(NC(=O)C(C)C)cc3)cc2C1
InChIInChI=1S/C21H26N2O2S/c1-13(2)20(24)23-17-7-5-15(6-8-17)12-22-21(25)19-11-16-10-14(3)4-9-18(16)26-19/h5-8,11,13-14H,4,9-10,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVLJBSZMQHMLOBG-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.40
Rot. Bonds5

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

5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 55510282) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID55510282
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NCc3ccc(NC(=O)C(C)C)cc3)cc2C1
InChIInChI=1S/C21H26N2O2S/c1-13(2)20(24)23-17-7-5-15(6-8-17)12-22-21(25)19-11-16-10-14(3)4-9-18(16)26-19/h5-8,11,13-14H,4,9-10,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVLJBSZMQHMLOBG-UHFFFAOYSA-N
XLogP4.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

(5R)-N-[(4-fluorophenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2549195
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7946283
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210
5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55372717
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119547792
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
(5R)-5-methyl-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7962036
N-(2-cyclopropyl-2-hydroxyethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63294082

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 55510282) is 5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1CCc2sc(C(=O)NCc3ccc(NC(=O)C(C)C)cc3)cc2C1.
What is the InChIKey of 5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is VLJBSZMQHMLOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-13(2)20(24)23-17-7-5-15(6-8-17)12-22-21(25)19-11-16-10-14(3)4-9-18(16)26-19/h5-8,11,13-14H,4,9-10,12H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55510282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).