3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

About 3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19057019) has the molecular formula C23H16F3N3O2S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name	3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID	19057019
Molecular Formula	C23H16F3N3O2S2
Molecular Weight	487.53 g/mol
Exact Mass	487.06
IUPAC Name	3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILES	Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2n1
InChI	InChI=1S/C23H16F3N3O2S2/c1-12-11-16(23(24,25)26)18-19(27)20(33-22(18)28-12)21(31)29-14-6-4-13(5-7-14)17(30)9-8-15-3-2-10-32-15/h2-11H,27H2,1H3,(H,29,31)/b9-8+
InChIKey	DHWNQEWFPMHUJD-CMDGGOBGSA-N
XLogP	6.42
TPSA	85.08 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19057019) is 3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2n1.

What is the InChIKey of 3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is DHWNQEWFPMHUJD-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H16F3N3O2S2/c1-12-11-16(23(24,25)26)18-19(27)20(33-22(18)28-12)21(31)29-14-6-4-13(5-7-14)17(30)9-8-15-3-2-10-32-15/h2-11H,27H2,1H3,(H,29,31)/b9-8+.

What are the key properties of 3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19057019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).