3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide

C24H21N3OS — CID 23997932

IUPAC3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide
SMILESC=CCNC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2c1N
InChIInChI=1S/C24H21N3OS/c1-3-13-26-23(28)22-21(25)20-18(16-11-9-15(2)10-12-16)14-19(27-24(20)29-22)17-7-5-4-6-8-17/h3-12,14H,1,13,25H2,2H3,(H,26,28)
InChIKeyYCHOJOQJUPOZFD-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.44
Rot. Bonds5

About 3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide

3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23997932) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID23997932
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide
SMILESC=CCNC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2c1N
InChIInChI=1S/C24H21N3OS/c1-3-13-26-23(28)22-21(25)20-18(16-11-9-15(2)10-12-16)14-19(27-24(20)29-22)17-7-5-4-6-8-17/h3-12,14H,1,13,25H2,2H3,(H,26,28)
InChIKeyYCHOJOQJUPOZFD-UHFFFAOYSA-N
XLogP5.44
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide (CID 23997932) is 3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide is C=CCNC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2c1N.
What is the InChIKey of 3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is YCHOJOQJUPOZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-3-13-26-23(28)22-21(25)20-18(16-11-9-15(2)10-12-16)14-19(27-24(20)29-22)17-7-5-4-6-8-17/h3-12,14H,1,13,25H2,2H3,(H,26,28).
What are the key properties of 3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methylphenyl)-6-phenyl-N-prop-2-enylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23997932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).