3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid

C13H16N2O4S2 — CID 81434604

IUPAC3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C(=O)O)c2C)s1
InChIInChI=1S/C13H16N2O4S2/c1-7-4-5-10(20-7)6-14-21(18,19)12-8(2)11(13(16)17)15-9(12)3/h4-5,14-15H,6H2,1-3H3,(H,16,17)
InChIKeyBPUHZJUDMNRFMT-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.18
Rot. Bonds5

About 3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 81434604) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID81434604
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C(=O)O)c2C)s1
InChIInChI=1S/C13H16N2O4S2/c1-7-4-5-10(20-7)6-14-21(18,19)12-8(2)11(13(16)17)15-9(12)3/h4-5,14-15H,6H2,1-3H3,(H,16,17)
InChIKeyBPUHZJUDMNRFMT-UHFFFAOYSA-N
XLogP2.18
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423568
3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81435433
3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072894
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
4-[(5-methylthiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61072744
3,5-dimethyl-4-(pyrimidin-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423429
3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81434955
ethyl 4-(furan-2-ylmethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059249
3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 106395284
3-fluoro-4-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 79177879
4-(2-cyclopentylethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81427664
3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81435479

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 81434604) is 3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is Cc1ccc(CNS(=O)(=O)c2c(C)[nH]c(C(=O)O)c2C)s1.
What is the InChIKey of 3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is BPUHZJUDMNRFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-7-4-5-10(20-7)6-14-21(18,19)12-8(2)11(13(16)17)15-9(12)3/h4-5,14-15H,6H2,1-3H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81434604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).