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

C10H13NO5S3 — CID 102748571

IUPAC4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1CCS(=O)CC1
InChIInChI=1S/C10H13NO5S3/c1-7-6-17-8(10(12)13)9(7)19(15,16)11-2-4-18(14)5-3-11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyMJMPCGCDYIOZAA-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.51
Rot. Bonds3

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

4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid (PubChem CID 102748571) has the molecular formula C10H13NO5S3 and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid
PubChem CID102748571
Molecular FormulaC10H13NO5S3
Molecular Weight323.42 g/mol
Exact Mass323.00
IUPAC Name4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1CCS(=O)CC1
InChIInChI=1S/C10H13NO5S3/c1-7-6-17-8(10(12)13)9(7)19(15,16)11-2-4-18(14)5-3-11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyMJMPCGCDYIOZAA-UHFFFAOYSA-N
XLogP0.51
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103494326
3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid
CID 102748662
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102749382
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylthiophene-2-carboxylic acid
CID 107453728
4-methyl-3-(3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 102747498
3-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102956770
3,5-dimethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 79588686
3-(2,3-dihydroindol-1-ylsulfonyl)-4-methylthiophene-2-carboxylic acid
CID 102747623
3-(2-carbamoylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102748132
3-[3-(hydroxymethyl)morpholin-4-yl]sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102749420
3-[(2,6-dichlorophenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747945
3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102748767

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid (CID 102748571) is 4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)N1CCS(=O)CC1.
What is the InChIKey of 4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
The InChIKey is MJMPCGCDYIOZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S3/c1-7-6-17-8(10(12)13)9(7)19(15,16)11-2-4-18(14)5-3-11/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid?
4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 102748571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).