N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide

C18H17NO4S2 — CID 35978756

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2sc3ccccc3c2C)c1
InChIInChI=1S/C18H17NO4S2/c1-3-25(22,23)12-8-9-15(20)14(10-12)19-18(21)17-11(2)13-6-4-5-7-16(13)24-17/h4-10,20H,3H2,1-2H3,(H,19,21)
InChIKeyUFKKPKUSIBNFMD-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.96
Rot. Bonds4

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 35978756) has the molecular formula C18H17NO4S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID35978756
Molecular FormulaC18H17NO4S2
Molecular Weight375.47 g/mol
Exact Mass375.06
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2sc3ccccc3c2C)c1
InChIInChI=1S/C18H17NO4S2/c1-3-25(22,23)12-8-9-15(20)14(10-12)19-18(21)17-11(2)13-6-4-5-7-16(13)24-17/h4-10,20H,3H2,1-2H3,(H,19,21)
InChIKeyUFKKPKUSIBNFMD-UHFFFAOYSA-N
XLogP3.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 821304
3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxy-phenyl]benzothiophene-2-carboxamide
CID 4112897
N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 5012901
N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 44454621
5-ethyl-N-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24245146
5-ethyl-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methylthiophene-2-carboxamide
CID 39959659
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 40076775
6-hydroxy-2-(4-hydroxyphenyl)-N-(2-hydroxy-5-phenylphenyl)-1-benzothiophene-3-carboxamide
CID 155521708
3-chloro-N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 732272
N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluorobenzamide
CID 692178
3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 4101456
N-(3-fluoro-5-methylsulfonylphenyl)-4-(2-hydroxyphenyl)thiophene-2-carboxamide
CID 176345193

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 35978756) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2sc3ccccc3c2C)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is UFKKPKUSIBNFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S2/c1-3-25(22,23)12-8-9-15(20)14(10-12)19-18(21)17-11(2)13-6-4-5-7-16(13)24-17/h4-10,20H,3H2,1-2H3,(H,19,21).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 35978756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).