5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide

C17H16N2O2S — CID 177042849

IUPAC5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide
SMILESCc1ccc(O)c(C)c1-c1cc2sccc2c(C(N)=O)c1N
InChIInChI=1S/C17H16N2O2S/c1-8-3-4-12(20)9(2)14(8)11-7-13-10(5-6-22-13)15(16(11)18)17(19)21/h3-7,20H,18H2,1-2H3,(H2,19,21)
InChIKeyRPFAWSXZISTDHU-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.57
Rot. Bonds2

About 5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide

5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide (PubChem CID 177042849) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide
PubChem CID177042849
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide
SMILESCc1ccc(O)c(C)c1-c1cc2sccc2c(C(N)=O)c1N
InChIInChI=1S/C17H16N2O2S/c1-8-3-4-12(20)9(2)14(8)11-7-13-10(5-6-22-13)15(16(11)18)17(19)21/h3-7,20H,18H2,1-2H3,(H2,19,21)
InChIKeyRPFAWSXZISTDHU-UHFFFAOYSA-N
XLogP3.57
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 177042736
3-amino-4-(3-hydroxy-2,6-dimethylphenyl)-6-(1-hydroxyethenyl)pyridine-2-carboxamide
CID 170589414
7-amino-6-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-8-carboxamide
CID 177042719
7-amino-6-(3-hydroxy-2,6-dimethylphenyl)-2,3-dimethylimidazo[1,2-a]pyridine-8-carboxamide
CID 177042782
6-amino-7-(3-hydroxy-2,6-dimethylphenyl)indolizine-5-carboxamide
CID 177042909
7-amino-2-chloro-6-(3-hydroxy-2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 177042704
2-amino-3-(3-hydroxy-2,6-dimethylphenyl)-5-pyridazin-4-ylbenzamide
CID 177283680
3-amino-6-(2-amino-4-pyridinyl)-4-(3-hydroxy-2,6-dimethylphenyl)pyridine-2-carboxamide
CID 177283434
7-amino-6-(3-hydroxy-2,6-dimethylphenyl)-2-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 177042732
2-(3-hydroxy-2,6-dimethylphenyl)benzene-1,4-diol
CID 101299416
3-amino-4-(3-hydroxy-2,6-dimethylphenyl)-6-[6-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
CID 177283417
2-amino-4-(3-methylthiophen-2-yl)thiophene-3-carboxamide
CID 63993197

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide?
The IUPAC name of 5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide (CID 177042849) is 5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide?
The canonical SMILES for 5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide is Cc1ccc(O)c(C)c1-c1cc2sccc2c(C(N)=O)c1N.
What is the InChIKey of 5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide?
The InChIKey is RPFAWSXZISTDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-8-3-4-12(20)9(2)14(8)11-7-13-10(5-6-22-13)15(16(11)18)17(19)21/h3-7,20H,18H2,1-2H3,(H2,19,21).
What are the key properties of 5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide?
5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(3-hydroxy-2,6-dimethylphenyl)-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 177042849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).