N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H21NOS — CID 5262669

IUPACN-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C(C)NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C18H21NOS/c1-12-7-9-14(10-8-12)13(2)19-18(20)16-11-21-17-6-4-3-5-15(16)17/h7-11,13H,3-6H2,1-2H3,(H,19,20)
InChIKeyWLAAFOIJPWPKNH-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.43
Rot. Bonds3

About N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5262669) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5262669
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C(C)NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C18H21NOS/c1-12-7-9-14(10-8-12)13(2)19-18(20)16-11-21-17-6-4-3-5-15(16)17/h7-11,13H,3-6H2,1-2H3,(H,19,20)
InChIKeyWLAAFOIJPWPKNH-UHFFFAOYSA-N
XLogP4.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881847
N-(3-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43016539
N-[1-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18110366
N-[1-(3-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51213549
(6S)-6-methyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 42107387
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 30386627
N'-(5-methylthiophene-3-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 3119755
N-(2-hydroxy-2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394002
3,4-dimethyl-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 94195982
N-(1-pyrazin-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 91790811
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9458076
N-(1-methylpyrazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18152532

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5262669) is N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(C(C)NC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WLAAFOIJPWPKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-12-7-9-14(10-8-12)13(2)19-18(20)16-11-21-17-6-4-3-5-15(16)17/h7-11,13H,3-6H2,1-2H3,(H,19,20).
What are the key properties of N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 299.44 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5262669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).