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

C13H19NO4S3 — CID 107453728

IUPAC3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H19NO4S3/c1-9-8-19-10(12(15)16)11(9)21(17,18)14-5-4-13(2,3)20-7-6-14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyFGQGKOQCLRWHDA-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.66
Rot. Bonds3

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

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 107453728) has the molecular formula C13H19NO4S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid
PubChem CID107453728
Molecular FormulaC13H19NO4S3
Molecular Weight349.50 g/mol
Exact Mass349.05
IUPAC Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H19NO4S3/c1-9-8-19-10(12(15)16)11(9)21(17,18)14-5-4-13(2,3)20-7-6-14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyFGQGKOQCLRWHDA-UHFFFAOYSA-N
XLogP2.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid (CID 107453728) is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is FGQGKOQCLRWHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S3/c1-9-8-19-10(12(15)16)11(9)21(17,18)14-5-4-13(2,3)20-7-6-14/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid?
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 349.50 g/mol, XLogP of 2.66, 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]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 107453728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).