5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid

C25H25NO6S — CID 68834187

IUPAC5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C25H25NO6S/c1-14-20(32-13-19(27)28)22(24(30)31)33-21(14)15-7-11-18(12-8-15)26-23(29)16-5-9-17(10-6-16)25(2,3)4/h5-12H,13H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyWZLAYVBEVLCRFX-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.43
Rot. Bonds7

About 5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid

5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (PubChem CID 68834187) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is 5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
PubChem CID68834187
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Name5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C25H25NO6S/c1-14-20(32-13-19(27)28)22(24(30)31)33-21(14)15-7-11-18(12-8-15)26-23(29)16-5-9-17(10-6-16)25(2,3)4/h5-12H,13H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyWZLAYVBEVLCRFX-UHFFFAOYSA-N
XLogP5.43
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (CID 68834187) is 5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is Cc1c(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The InChIKey is WZLAYVBEVLCRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-14-20(32-13-19(27)28)22(24(30)31)33-21(14)15-7-11-18(12-8-15)26-23(29)16-5-9-17(10-6-16)25(2,3)4/h5-12H,13H2,1-4H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid has a molecular weight of 467.54 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68834187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).