4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide

C26H24N4O2S — CID 170995344

IUPAC4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccccc3)c2N)cc1
InChIInChI=1S/C26H24N4O2S/c1-30(2)20-15-13-19(14-16-20)28-25(32)21-22(27)24(23(31)17-9-5-3-6-10-17)33-26(21)29-18-11-7-4-8-12-18/h3-16,29H,27H2,1-2H3,(H,28,32)
InChIKeyPLRNRZZTQPIPDK-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.62
Rot. Bonds7

About 4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide

4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide (PubChem CID 170995344) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide
PubChem CID170995344
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccccc3)c2N)cc1
InChIInChI=1S/C26H24N4O2S/c1-30(2)20-15-13-19(14-16-20)28-25(32)21-22(27)24(23(31)17-9-5-3-6-10-17)33-26(21)29-18-11-7-4-8-12-18/h3-16,29H,27H2,1-2H3,(H,28,32)
InChIKeyPLRNRZZTQPIPDK-UHFFFAOYSA-N
XLogP5.62
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide
CID 5059448
5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide
CID 71530872
4-amino-2-anilino-5-(4-methoxybenzoyl)thiophene-3-carboxamide
CID 2380326
4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide
CID 5059441
[4-[4-(dimethylamino)anilino]phenyl]-phenylmethanone
CID 11738595
4-amino-N-[4-[4-[[4-(dimethylamino)benzoyl]amino]anilino]phenyl]benzamide
CID 129035701
[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone
CID 70298405
4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide
CID 2359846
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
4-amino-N-(4-ethoxyphenyl)-2-(2-methylanilino)-5-(3-nitrobenzoyl)thiophene-3-carboxamide
CID 5059445
3-amino-2-(4-chlorobenzoyl)-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-5-carboxamide
CID 1007127
3-(carbamoylamino)-N-[4-(dimethylamino)phenyl]benzamide
CID 78776448

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide?
The IUPAC name of 4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide (CID 170995344) is 4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide is CN(C)c1ccc(NC(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccccc3)c2N)cc1.
What is the InChIKey of 4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide?
The InChIKey is PLRNRZZTQPIPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-30(2)20-15-13-19(14-16-20)28-25(32)21-22(27)24(23(31)17-9-5-3-6-10-17)33-26(21)29-18-11-7-4-8-12-18/h3-16,29H,27H2,1-2H3,(H,28,32).
What are the key properties of 4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide?
4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 170995344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).