4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid

C13H15NO4S3 — CID 102748355

IUPAC4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1ccsc1CN(C)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C13H15NO4S3/c1-8-4-5-19-10(8)6-14(3)21(17,18)12-9(2)7-20-11(12)13(15)16/h4-5,7H,6H2,1-3H3,(H,15,16)
InChIKeyMBKQXOCREWCPIU-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.95
Rot. Bonds5

About 4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid

4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 102748355) has the molecular formula C13H15NO4S3 and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID102748355
Molecular FormulaC13H15NO4S3
Molecular Weight345.47 g/mol
Exact Mass345.02
IUPAC Name4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1ccsc1CN(C)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C13H15NO4S3/c1-8-4-5-19-10(8)6-14(3)21(17,18)12-9(2)7-20-11(12)13(15)16/h4-5,7H,6H2,1-3H3,(H,15,16)
InChIKeyMBKQXOCREWCPIU-UHFFFAOYSA-N
XLogP2.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid (CID 102748355) is 4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid is Cc1ccsc1CN(C)S(=O)(=O)c1c(C)csc1C(=O)O.
What is the InChIKey of 4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is MBKQXOCREWCPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S3/c1-8-4-5-19-10(8)6-14(3)21(17,18)12-9(2)7-20-11(12)13(15)16/h4-5,7H,6H2,1-3H3,(H,15,16).
What are the key properties of 4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid?
4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 345.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 102748355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).