4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid

C22H21NO6S — CID 1082733

IUPAC4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C22H21NO6S/c1-12-5-7-13(8-6-12)15-11-30-21(18(15)22(25)26)23-20(24)14-9-16(27-2)19(29-4)17(10-14)28-3/h5-11H,1-4H3,(H,23,24)(H,25,26)
InChIKeyKYAWUDLEPXHMHZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.70
Rot. Bonds7

About 4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid

4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 1082733) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID1082733
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C22H21NO6S/c1-12-5-7-13(8-6-12)15-11-30-21(18(15)22(25)26)23-20(24)14-9-16(27-2)19(29-4)17(10-14)28-3/h5-11H,1-4H3,(H,23,24)(H,25,26)
InChIKeyKYAWUDLEPXHMHZ-UHFFFAOYSA-N
XLogP4.70
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid (CID 1082733) is 4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid is COc1cc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is KYAWUDLEPXHMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-12-5-7-13(8-6-12)15-11-30-21(18(15)22(25)26)23-20(24)14-9-16(27-2)19(29-4)17(10-14)28-3/h5-11H,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid?
4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 1082733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).