3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide

C16H13NO5S — CID 54679471

IUPAC3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H13NO5S/c1-22-11-8-6-10(7-9-11)17-16(19)15-14(18)12-4-2-3-5-13(12)23(15,20)21/h2-9,18H,1H3,(H,17,19)
InChIKeyVRDWJKOJQHOFPI-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.35
Rot. Bonds3

About 3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide

3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide (PubChem CID 54679471) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide
PubChem CID54679471
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C16H13NO5S/c1-22-11-8-6-10(7-9-11)17-16(19)15-14(18)12-4-2-3-5-13(12)23(15,20)21/h2-9,18H,1H3,(H,17,19)
InChIKeyVRDWJKOJQHOFPI-UHFFFAOYSA-N
XLogP2.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368424
N-(4-methoxyphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602484
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 821516
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
1,3-bis(4-methoxyphenyl)urea
CID 139045428
N-(4-methoxyphenyl)anthracene-9-carboxamide
CID 86045651
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
N-(4-methoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 44995857
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
benzamide;1-chloro-4-methoxybenzene;N-(4-methoxyphenyl)benzamide
CID 161282145

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide (CID 54679471) is 3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)C2=C(O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide?
The InChIKey is VRDWJKOJQHOFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-22-11-8-6-10(7-9-11)17-16(19)15-14(18)12-4-2-3-5-13(12)23(15,20)21/h2-9,18H,1H3,(H,17,19).
What are the key properties of 3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide?
3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 54679471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).