3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid

C12H17NO5S2 — CID 62988173

IUPAC3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCOC(C)C2)sc1C(=O)O
InChIInChI=1S/C12H17NO5S2/c1-8-6-10(19-11(8)12(14)15)20(16,17)13-4-3-5-18-9(2)7-13/h6,9H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyMQEXEBPRBYBERB-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.55
Rot. Bonds3

About 3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid

3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid (PubChem CID 62988173) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
PubChem CID62988173
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCOC(C)C2)sc1C(=O)O
InChIInChI=1S/C12H17NO5S2/c1-8-6-10(19-11(8)12(14)15)20(16,17)13-4-3-5-18-9(2)7-13/h6,9H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyMQEXEBPRBYBERB-UHFFFAOYSA-N
XLogP1.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methylthiophene-2-carboxylic acid
CID 104958042
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid
CID 55152573
5-methyl-4-(2-methylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 63327924
3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylthiophene-2-carboxylic acid
CID 106773984
3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid
CID 138003226
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid
CID 43581495
5-(4-methoxypiperidin-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 43372972
5-(2-methylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 54907275
4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 80708119
2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62987939
4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
CID 102919520
5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 43612947

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid (CID 62988173) is 3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)N2CCCOC(C)C2)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
The InChIKey is MQEXEBPRBYBERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-8-6-10(19-11(8)12(14)15)20(16,17)13-4-3-5-18-9(2)7-13/h6,9H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 62988173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).