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

C11H15NO5S2 — CID 55152573

IUPAC5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)O)cs2)CCCO1
InChIInChI=1S/C11H15NO5S2/c1-8-6-12(3-2-4-17-8)19(15,16)10-5-9(7-18-10)11(13)14/h5,7-8H,2-4,6H2,1H3,(H,13,14)
InChIKeyFXDXOUVBYKVSBC-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.25
Rot. Bonds3

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

5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid (PubChem CID 55152573) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid
PubChem CID55152573
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Name5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)O)cs2)CCCO1
InChIInChI=1S/C11H15NO5S2/c1-8-6-12(3-2-4-17-8)19(15,16)10-5-9(7-18-10)11(13)14/h5,7-8H,2-4,6H2,1H3,(H,13,14)
InChIKeyFXDXOUVBYKVSBC-UHFFFAOYSA-N
XLogP1.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 62988173
5-(3-ethylpiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 43430408
5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 62943561
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid
CID 63150763
5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 63164467
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid
CID 107404041
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 29289552
morpholin-4-yl-(5-piperidin-1-ylsulfonylthiophen-3-yl)methanone
CID 50777436
[5-(azepan-1-ylsulfonyl)thiophen-3-yl]-piperidin-1-ylmethanone
CID 50777756
5-(1-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)thiophene-3-carboxylic acid
CID 168726746
4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
CID 102919520
5-(8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-3-carboxylic acid
CID 63158586

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid (CID 55152573) is 5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid is CC1CN(S(=O)(=O)c2cc(C(=O)O)cs2)CCCO1.
What is the InChIKey of 5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid?
The InChIKey is FXDXOUVBYKVSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-8-6-12(3-2-4-17-8)19(15,16)10-5-9(7-18-10)11(13)14/h5,7-8H,2-4,6H2,1H3,(H,13,14).
What are the key properties of 5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid?
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 55152573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).