N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide

C24H26N2O2S — CID 2195944

IUPACN-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(-c3ccccc3)csc2NC(=O)CC(C)C)c(C)c1
InChIInChI=1S/C24H26N2O2S/c1-15(2)12-21(27)26-24-22(19(14-29-24)18-8-6-5-7-9-18)23(28)25-20-11-10-16(3)13-17(20)4/h5-11,13-15H,12H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyQQVHDRFXALQZIK-UHFFFAOYSA-N
MW406.55 g/mol
LogP6.27
Rot. Bonds6

About N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide

N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide (PubChem CID 2195944) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide
PubChem CID2195944
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC NameN-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(-c3ccccc3)csc2NC(=O)CC(C)C)c(C)c1
InChIInChI=1S/C24H26N2O2S/c1-15(2)12-21(27)26-24-22(19(14-29-24)18-8-6-5-7-9-18)23(28)25-20-11-10-16(3)13-17(20)4/h5-11,13-15H,12H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyQQVHDRFXALQZIK-UHFFFAOYSA-N
XLogP6.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide (CID 2195944) is N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(-c3ccccc3)csc2NC(=O)CC(C)C)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide?
The InChIKey is QQVHDRFXALQZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-15(2)12-21(27)26-24-22(19(14-29-24)18-8-6-5-7-9-18)23(28)25-20-11-10-16(3)13-17(20)4/h5-11,13-15H,12H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide?
N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 2195944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).