3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid

C17H17NO5S2 — CID 66806578

IUPAC3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOc1cccc2c(C)c(S(=O)(=O)NC3=CC(C(=O)O)CC=C3)sc12
InChIInChI=1S/C17H17NO5S2/c1-10-13-7-4-8-14(23-2)15(13)24-17(10)25(21,22)18-12-6-3-5-11(9-12)16(19)20/h3-4,6-9,11,18H,5H2,1-2H3,(H,19,20)
InChIKeyOXTOWYJMWAOAAY-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.04
Rot. Bonds5

About 3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid

3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66806578) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66806578
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOc1cccc2c(C)c(S(=O)(=O)NC3=CC(C(=O)O)CC=C3)sc12
InChIInChI=1S/C17H17NO5S2/c1-10-13-7-4-8-14(23-2)15(13)24-17(10)25(21,22)18-12-6-3-5-11(9-12)16(19)20/h3-4,6-9,11,18H,5H2,1-2H3,(H,19,20)
InChIKeyOXTOWYJMWAOAAY-UHFFFAOYSA-N
XLogP3.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid (CID 66806578) is 3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid is COc1cccc2c(C)c(S(=O)(=O)NC3=CC(C(=O)O)CC=C3)sc12.
What is the InChIKey of 3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OXTOWYJMWAOAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-10-13-7-4-8-14(23-2)15(13)24-17(10)25(21,22)18-12-6-3-5-11(9-12)16(19)20/h3-4,6-9,11,18H,5H2,1-2H3,(H,19,20).
What are the key properties of 3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid?
3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66806578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).