5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid

C13H15NO4S3 — CID 61028042

IUPAC5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)N(C)S(=O)(=O)c2ccc(C(=O)O)s2)s1
InChIInChI=1S/C13H15NO4S3/c1-8-4-5-10(19-8)9(2)14(3)21(17,18)12-7-6-11(20-12)13(15)16/h4-7,9H,1-3H3,(H,15,16)
InChIKeyKCRYJOVYWGWQPT-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.20
Rot. Bonds5

About 5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid

5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 61028042) has the molecular formula C13H15NO4S3 and a molecular weight of 345.47 g/mol. Its IUPAC name is 5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID61028042
Molecular FormulaC13H15NO4S3
Molecular Weight345.47 g/mol
Exact Mass345.02
IUPAC Name5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)N(C)S(=O)(=O)c2ccc(C(=O)O)s2)s1
InChIInChI=1S/C13H15NO4S3/c1-8-4-5-10(19-8)9(2)14(3)21(17,18)12-7-6-11(20-12)13(15)16/h4-7,9H,1-3H3,(H,15,16)
InChIKeyKCRYJOVYWGWQPT-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid (CID 61028042) is 5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid is Cc1ccc(C(C)N(C)S(=O)(=O)c2ccc(C(=O)O)s2)s1.
What is the InChIKey of 5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is KCRYJOVYWGWQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S3/c1-8-4-5-10(19-8)9(2)14(3)21(17,18)12-7-6-11(20-12)13(15)16/h4-7,9H,1-3H3,(H,15,16).
What are the key properties of 5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid?
5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 345.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 61028042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).