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

C15H15NO2S — CID 821304

IUPACN-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccccc1O)c1csc2c1CCCC2
InChIInChI=1S/C15H15NO2S/c17-13-7-3-2-6-12(13)16-15(18)11-9-19-14-8-4-1-5-10(11)14/h2-3,6-7,9,17H,1,4-5,8H2,(H,16,18)
InChIKeyDJMWKSLIGHVDNN-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.58
Rot. Bonds2

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

N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 821304) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID821304
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC NameN-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccccc1O)c1csc2c1CCCC2
InChIInChI=1S/C15H15NO2S/c17-13-7-3-2-6-12(13)16-15(18)11-9-19-14-8-4-1-5-10(11)14/h2-3,6-7,9,17H,1,4-5,8H2,(H,16,18)
InChIKeyDJMWKSLIGHVDNN-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 821304) is N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1ccccc1O)c1csc2c1CCCC2.
What is the InChIKey of N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DJMWKSLIGHVDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-13-7-3-2-6-12(13)16-15(18)11-9-19-14-8-4-1-5-10(11)14/h2-3,6-7,9,17H,1,4-5,8H2,(H,16,18).
What are the key properties of N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 273.36 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 821304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).