3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid

C12H17NO4S3 — CID 107453716

IUPAC3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESCC1(C)CCN(S(=O)(=O)c2ccsc2C(=O)O)CCS1
InChIInChI=1S/C12H17NO4S3/c1-12(2)4-5-13(6-8-19-12)20(16,17)9-3-7-18-10(9)11(14)15/h3,7H,4-6,8H2,1-2H3,(H,14,15)
InChIKeyGIZVTZPORDVZTQ-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.35
Rot. Bonds3

About 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid (PubChem CID 107453716) has the molecular formula C12H17NO4S3 and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
PubChem CID107453716
Molecular FormulaC12H17NO4S3
Molecular Weight335.47 g/mol
Exact Mass335.03
IUPAC Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESCC1(C)CCN(S(=O)(=O)c2ccsc2C(=O)O)CCS1
InChIInChI=1S/C12H17NO4S3/c1-12(2)4-5-13(6-8-19-12)20(16,17)9-3-7-18-10(9)11(14)15/h3,7H,4-6,8H2,1-2H3,(H,14,15)
InChIKeyGIZVTZPORDVZTQ-UHFFFAOYSA-N
XLogP2.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107459952
3-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 17221108
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid
CID 107453728
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid
CID 112726209
3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103494323
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
CID 107457241
4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline
CID 107452644
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
CID 107452627
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline
CID 107452666
[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
CID 107459902
3-(3,4-dimethylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63610538
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid (CID 107453716) is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid is CC1(C)CCN(S(=O)(=O)c2ccsc2C(=O)O)CCS1.
What is the InChIKey of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
The InChIKey is GIZVTZPORDVZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S3/c1-12(2)4-5-13(6-8-19-12)20(16,17)9-3-7-18-10(9)11(14)15/h3,7H,4-6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid has a molecular weight of 335.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 107453716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).