3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide

C19H16ClFN2O5S2 — CID 5052229

IUPAC3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H16ClFN2O5S2/c20-17-13-3-1-11(21)9-16(13)29-18(17)19(25)22-14-10-12(2-4-15(14)24)30(26,27)23-5-7-28-8-6-23/h1-4,9-10,24H,5-8H2,(H,22,25)
InChIKeyMNKRWGWPPNPMIR-UHFFFAOYSA-N
MW470.93 g/mol
LogP3.67
Rot. Bonds4

About 3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 5052229) has the molecular formula C19H16ClFN2O5S2 and a molecular weight of 470.93 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID5052229
Molecular FormulaC19H16ClFN2O5S2
Molecular Weight470.93 g/mol
Exact Mass470.02
IUPAC Name3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H16ClFN2O5S2/c20-17-13-3-1-11(21)9-16(13)29-18(17)19(25)22-14-10-12(2-4-15(14)24)30(26,27)23-5-7-28-8-6-23/h1-4,9-10,24H,5-8H2,(H,22,25)
InChIKeyMNKRWGWPPNPMIR-UHFFFAOYSA-N
XLogP3.67
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxy-phenyl]benzothiophene-2-carboxamide
CID 4112897
4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 4593375
N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 5012901
3-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide
CID 2940180
3-chloro-N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide
CID 4880279
3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 4101456
N-(2-isopropoxy-5-morpholinosulfonyl-phenyl)benzothiophene-2-carboxamide
CID 16282645
4-fluoro-N-(2-methoxy-5-morpholinosulfonyl-phenyl)-3-methyl-benzothiophene-2-carboxamide
CID 16303023
N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 4335227
3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide
CID 2329556
3-chloro-6-fluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-1-benzothiophene-2-carboxamide
CID 4082405
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4171306

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide (CID 5052229) is 3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide is O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MNKRWGWPPNPMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O5S2/c20-17-13-3-1-11(21)9-16(13)29-18(17)19(25)22-14-10-12(2-4-15(14)24)30(26,27)23-5-7-28-8-6-23/h1-4,9-10,24H,5-8H2,(H,22,25).
What are the key properties of 3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 470.93 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5052229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).