4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide

C26H22FN3O2S — CID 4216247

IUPAC4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide
SMILESCc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H22FN3O2S/c1-15-7-6-8-16(2)22(15)30-26-20(25(32)29-19-13-11-18(27)12-14-19)21(28)24(33-26)23(31)17-9-4-3-5-10-17/h3-14,30H,28H2,1-2H3,(H,29,32)
InChIKeyIUXIJXQLJZLYTF-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.31
Rot. Bonds6

About 4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide

4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide (PubChem CID 4216247) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide
PubChem CID4216247
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide
SMILESCc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H22FN3O2S/c1-15-7-6-8-16(2)22(15)30-26-20(25(32)29-19-13-11-18(27)12-14-19)21(28)24(33-26)23(31)17-9-4-3-5-10-17/h3-14,30H,28H2,1-2H3,(H,29,32)
InChIKeyIUXIJXQLJZLYTF-UHFFFAOYSA-N
XLogP6.31
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide?
The IUPAC name of 4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide (CID 4216247) is 4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide?
The canonical SMILES for 4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide is Cc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide?
The InChIKey is IUXIJXQLJZLYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-15-7-6-8-16(2)22(15)30-26-20(25(32)29-19-13-11-18(27)12-14-19)21(28)24(33-26)23(31)17-9-4-3-5-10-17/h3-14,30H,28H2,1-2H3,(H,29,32).
What are the key properties of 4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide?
4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzoyl-2-(2,6-dimethylanilino)-N-(4-fluorophenyl)thiophene-3-carboxamide is sourced from PubChem (CID 4216247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).