3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid

C21H19NO3S — CID 503533

IUPAC3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)c(C)c1
InChIInChI=1S/C21H19NO3S/c1-13-9-10-16(14(2)11-13)20(23)22(3)17-12-18(26-19(17)21(24)25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,24,25)
InChIKeyZHZVLXKMEIGIBV-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.01
Rot. Bonds4

About 3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid

3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 503533) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid
PubChem CID503533
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)c(C)c1
InChIInChI=1S/C21H19NO3S/c1-13-9-10-16(14(2)11-13)20(23)22(3)17-12-18(26-19(17)21(24)25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,24,25)
InChIKeyZHZVLXKMEIGIBV-UHFFFAOYSA-N
XLogP5.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid (CID 503533) is 3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid is Cc1ccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is ZHZVLXKMEIGIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-13-9-10-16(14(2)11-13)20(23)22(3)17-12-18(26-19(17)21(24)25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,24,25).
What are the key properties of 3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid?
3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 503533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).