6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H23NOS — CID 20881803

IUPAC6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C)c(NC(=O)c2csc3c2CCC(C)C3)c(C)c1
InChIInChI=1S/C19H23NOS/c1-11-5-6-15-16(10-22-17(15)9-11)19(21)20-18-13(3)7-12(2)8-14(18)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyXWJHPZXAMORPNO-UHFFFAOYSA-N
MW313.47 g/mol
LogP5.05
Rot. Bonds2

About 6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 20881803) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID20881803
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C)c(NC(=O)c2csc3c2CCC(C)C3)c(C)c1
InChIInChI=1S/C19H23NOS/c1-11-5-6-15-16(10-22-17(15)9-11)19(21)20-18-13(3)7-12(2)8-14(18)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyXWJHPZXAMORPNO-UHFFFAOYSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 20881803) is 6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(C)c(NC(=O)c2csc3c2CCC(C)C3)c(C)c1.
What is the InChIKey of 6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XWJHPZXAMORPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-11-5-6-15-16(10-22-17(15)9-11)19(21)20-18-13(3)7-12(2)8-14(18)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,21).
What are the key properties of 6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 313.47 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 20881803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).