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

C17H14ClNO4S2 — CID 31618494

IUPAC3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C17H14ClNO4S2/c1-2-25(22,23)10-7-8-13(20)12(9-10)19-17(21)16-15(18)11-5-3-4-6-14(11)24-16/h3-9,20H,2H2,1H3,(H,19,21)
InChIKeySFZGOXYWAGKDLF-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.31
Rot. Bonds4

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

3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 31618494) has the molecular formula C17H14ClNO4S2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID31618494
Molecular FormulaC17H14ClNO4S2
Molecular Weight395.89 g/mol
Exact Mass395.01
IUPAC Name3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C17H14ClNO4S2/c1-2-25(22,23)10-7-8-13(20)12(9-10)19-17(21)16-15(18)11-5-3-4-6-14(11)24-16/h3-9,20H,2H2,1H3,(H,19,21)
InChIKeySFZGOXYWAGKDLF-UHFFFAOYSA-N
XLogP4.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide (CID 31618494) is 3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SFZGOXYWAGKDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S2/c1-2-25(22,23)10-7-8-13(20)12(9-10)19-17(21)16-15(18)11-5-3-4-6-14(11)24-16/h3-9,20H,2H2,1H3,(H,19,21).
What are the key properties of 3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 31618494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).