3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid

C21H25NO4S2 — CID 67520873

IUPAC3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1C=CC1CC1
InChIInChI=1S/C21H25NO4S2/c1-13-12-27-19(20(23)24)18(13)22-28(25,26)17-10-9-16(21(2,3)4)11-15(17)8-7-14-5-6-14/h7-12,14,22H,5-6H2,1-4H3,(H,23,24)
InChIKeySALRIBBLTAJHFV-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.28
Rot. Bonds6

About 3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid

3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid (PubChem CID 67520873) has the molecular formula C21H25NO4S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid
PubChem CID67520873
Molecular FormulaC21H25NO4S2
Molecular Weight419.57 g/mol
Exact Mass419.12
IUPAC Name3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1C=CC1CC1
InChIInChI=1S/C21H25NO4S2/c1-13-12-27-19(20(23)24)18(13)22-28(25,26)17-10-9-16(21(2,3)4)11-15(17)8-7-14-5-6-14/h7-12,14,22H,5-6H2,1-4H3,(H,23,24)
InChIKeySALRIBBLTAJHFV-UHFFFAOYSA-N
XLogP5.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid (CID 67520873) is 3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1C=CC1CC1.
What is the InChIKey of 3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid?
The InChIKey is SALRIBBLTAJHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S2/c1-13-12-27-19(20(23)24)18(13)22-28(25,26)17-10-9-16(21(2,3)4)11-15(17)8-7-14-5-6-14/h7-12,14,22H,5-6H2,1-4H3,(H,23,24).
What are the key properties of 3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid?
3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid has a molecular weight of 419.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-tert-butyl-2-(2-cyclopropylethenyl)phenyl]sulfonylamino]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 67520873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).