N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide

C19H19NO2S — CID 139923775

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C19H19NO2S/c1-19(2,3)13-8-9-15(21)14(11-13)20-18(22)17-10-12-6-4-5-7-16(12)23-17/h4-11,21H,1-3H3,(H,20,22)
InChIKeyLYGYPHVVXRMXQJ-UHFFFAOYSA-N
MW325.43 g/mol
LogP5.16
Rot. Bonds2

About N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide

N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 139923775) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID139923775
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C19H19NO2S/c1-19(2,3)13-8-9-15(21)14(11-13)20-18(22)17-10-12-6-4-5-7-16(12)23-17/h4-11,21H,1-3H3,(H,20,22)
InChIKeyLYGYPHVVXRMXQJ-UHFFFAOYSA-N
XLogP5.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.43
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 821304
CID 821304
CID 172916348
CID 172916348
CID 44447120
CID 44447120
CID 44454621
CID 44454621
CID 122194307
CID 122194307
CID 1073867
CID 1073867
CID 901311
CID 901311
CID 24245146
CID 24245146
CID 7579574
CID 7579574
CID 137501923
CID 137501923
CID 137518255
CID 137518255
CID 137518274
CID 137518274

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide (CID 139923775) is N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide is CC(C)(C)c1ccc(O)c(NC(=O)c2cc3ccccc3s2)c1.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is LYGYPHVVXRMXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-19(2,3)13-8-9-15(21)14(11-13)20-18(22)17-10-12-6-4-5-7-16(12)23-17/h4-11,21H,1-3H3,(H,20,22).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide?
N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 325.43 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 139923775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).