2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide

C24H16F3N3O2S — CID 68507709

IUPAC2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
SMILESNC(=O)C(=Cc1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1)Cc1ccc2nccnc2c1
InChIInChI=1S/C24H16F3N3O2S/c25-24(26,27)22(31)21-7-6-20(33-21)16-3-1-2-14(10-16)11-17(23(28)32)12-15-4-5-18-19(13-15)30-9-8-29-18/h1-11,13H,12H2,(H2,28,32)
InChIKeyQGHXPZAIMHMJRO-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.21
Rot. Bonds6

About 2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide

2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide (PubChem CID 68507709) has the molecular formula C24H16F3N3O2S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
PubChem CID68507709
Molecular FormulaC24H16F3N3O2S
Molecular Weight467.47 g/mol
Exact Mass467.09
IUPAC Name2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
SMILESNC(=O)C(=Cc1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1)Cc1ccc2nccnc2c1
InChIInChI=1S/C24H16F3N3O2S/c25-24(26,27)22(31)21-7-6-20(33-21)16-3-1-2-14(10-16)11-17(23(28)32)12-15-4-5-18-19(13-15)30-9-8-29-18/h1-11,13H,12H2,(H2,28,32)
InChIKeyQGHXPZAIMHMJRO-UHFFFAOYSA-N
XLogP5.21
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
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 2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide (CID 68507709) is 2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide is NC(=O)C(=Cc1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1)Cc1ccc2nccnc2c1.
What is the InChIKey of 2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The InChIKey is QGHXPZAIMHMJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2S/c25-24(26,27)22(31)21-7-6-20(33-21)16-3-1-2-14(10-16)11-17(23(28)32)12-15-4-5-18-19(13-15)30-9-8-29-18/h1-11,13H,12H2,(H2,28,32).
What are the key properties of 2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide has a molecular weight of 467.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 68507709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).