3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C19H13F3N4OS — CID 1301833

IUPAC3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESN#Cc1c(Nc2ccccc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)11-5-4-8-13(9-11)25-17(27)16-15(24)14(10-23)18(28-16)26-12-6-2-1-3-7-12/h1-9,26H,24H2,(H,25,27)
InChIKeyQOTORDIDCATRCE-UHFFFAOYSA-N
MW402.40 g/mol
LogP5.22
Rot. Bonds4

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

3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 1301833) has the molecular formula C19H13F3N4OS and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID1301833
Molecular FormulaC19H13F3N4OS
Molecular Weight402.40 g/mol
Exact Mass402.08
IUPAC Name3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESN#Cc1c(Nc2ccccc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)11-5-4-8-13(9-11)25-17(27)16-15(24)14(10-23)18(28-16)26-12-6-2-1-3-7-12/h1-9,26H,24H2,(H,25,27)
InChIKeyQOTORDIDCATRCE-UHFFFAOYSA-N
XLogP5.22
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_B(12)', 'substructure': 'N/A'}

Analyze 3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 1301833) is 3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide is N#Cc1c(Nc2ccccc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1N.
What is the InChIKey of 3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is QOTORDIDCATRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4OS/c20-19(21,22)11-5-4-8-13(9-11)25-17(27)16-15(24)14(10-23)18(28-16)26-12-6-2-1-3-7-12/h1-9,26H,24H2,(H,25,27).
What are the key properties of 3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 402.40 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-anilino-4-cyano-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1301833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).