N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H23NO2S — CID 4280057

IUPACN-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2csc3c2CCC(C)C3)cc1
InChIInChI=1S/C19H23NO2S/c1-13-3-8-16-17(12-23-18(16)11-13)19(21)20-10-9-14-4-6-15(22-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyGAOQBYNQGYZYTI-UHFFFAOYSA-N
MW329.46 g/mol
LogP3.85
Rot. Bonds5

About N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4280057) has the molecular formula C19H23NO2S and a molecular weight of 329.46 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4280057
Molecular FormulaC19H23NO2S
Molecular Weight329.46 g/mol
Exact Mass329.14
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2csc3c2CCC(C)C3)cc1
InChIInChI=1S/C19H23NO2S/c1-13-3-8-16-17(12-23-18(16)11-13)19(21)20-10-9-14-4-6-15(22-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyGAOQBYNQGYZYTI-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6R)-N'-[2-(4-methoxyanilino)acetyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 25347165
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 43239230
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
3-methoxy-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 103153318
(6S)-6-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98749497
methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate
CID 78850275
6-methyl-N-(2-piperidin-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 119558506
N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 111447060
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55332814
N-(4-hydroxycyclohexyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43389642
(6R)-6-methyl-N-[2-(pyrazin-2-ylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 95129993

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4280057) is N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(CCNC(=O)c2csc3c2CCC(C)C3)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GAOQBYNQGYZYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-13-3-8-16-17(12-23-18(16)11-13)19(21)20-10-9-14-4-6-15(22-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 329.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4280057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).