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

C28H24F3N3O2S — CID 23102222

IUPAC3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4ccc(C(C)C)cc4)cc3)sc2n1
InChIInChI=1S/C28H24F3N3O2S/c1-15(2)18-7-4-17(5-8-18)6-13-22(35)19-9-11-20(12-10-19)34-26(36)25-24(32)23-21(28(29,30)31)14-16(3)33-27(23)37-25/h4-15H,32H2,1-3H3,(H,34,36)/b13-6+
InChIKeyJAZNVLLXDZUCIJ-AWNIVKPZSA-N
MW523.58 g/mol
LogP7.48
Rot. Bonds6

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

3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23102222) has the molecular formula C28H24F3N3O2S and a molecular weight of 523.58 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID23102222
Molecular FormulaC28H24F3N3O2S
Molecular Weight523.58 g/mol
Exact Mass523.15
IUPAC Name3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4ccc(C(C)C)cc4)cc3)sc2n1
InChIInChI=1S/C28H24F3N3O2S/c1-15(2)18-7-4-17(5-8-18)6-13-22(35)19-9-11-20(12-10-19)34-26(36)25-24(32)23-21(28(29,30)31)14-16(3)33-27(23)37-25/h4-15H,32H2,1-3H3,(H,34,36)/b13-6+
InChIKeyJAZNVLLXDZUCIJ-AWNIVKPZSA-N
XLogP7.48
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 23102222) is 3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-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-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-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/c4ccc(C(C)C)cc4)cc3)sc2n1.
What is the InChIKey of 3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is JAZNVLLXDZUCIJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C28H24F3N3O2S/c1-15(2)18-7-4-17(5-8-18)6-13-22(35)19-9-11-20(12-10-19)34-26(36)25-24(32)23-21(28(29,30)31)14-16(3)33-27(23)37-25/h4-15H,32H2,1-3H3,(H,34,36)/b13-6+.
What are the key properties of 3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23102222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).