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

C25H18F3N3O2S — CID 68512045

IUPAC(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
SMILESCN(Cc1ccc2nccnc2c1)C(=O)/C=C/c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C25H18F3N3O2S/c1-31(15-17-5-7-19-20(14-17)30-12-11-29-19)23(32)10-6-16-3-2-4-18(13-16)21-8-9-22(34-21)24(33)25(26,27)28/h2-14H,15H2,1H3/b10-6+
InChIKeyUDLHDSGTWVKFTR-UXBLZVDNSA-N
MW481.50 g/mol
LogP5.78
Rot. Bonds6

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

(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide (PubChem CID 68512045) has the molecular formula C25H18F3N3O2S and a molecular weight of 481.50 g/mol. Its IUPAC name is (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
PubChem CID68512045
Molecular FormulaC25H18F3N3O2S
Molecular Weight481.50 g/mol
Exact Mass481.11
IUPAC Name(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
SMILESCN(Cc1ccc2nccnc2c1)C(=O)/C=C/c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C25H18F3N3O2S/c1-31(15-17-5-7-19-20(14-17)30-12-11-29-19)23(32)10-6-16-3-2-4-18(13-16)21-8-9-22(34-21)24(33)25(26,27)28/h2-14H,15H2,1H3/b10-6+
InChIKeyUDLHDSGTWVKFTR-UXBLZVDNSA-N
XLogP5.78
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-5-(thiophen-2-yl)phenyl]quinoxaline-6-carboxamide
CID 11393847
Thiophene derivative, 3i
CID 24857909
1,2-Dimethyl-5-quinoxalin-6-yl-4-thiophen-3-yl-1,2-dihydro-pyrazol-3-one
CID 16730258
1,2-Dimethyl-5-quinoxalin-6-yl-4-thiophen-2-yl-1,2-dihydro-pyrazol-3-one
CID 16730419
4-(3-acetylphenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730503
2,2,2-Trifluoro-1-[5-(quinoxalin-6-yl)thiophen-2-yl]ethanone
CID 44543405
Hdac1/2-IN-3
CID 130319550
N-[(thiophen-2-yl)methyl]quinoxaline-6-carboxamide
CID 736232
5-ethyl-4-methyl-N-quinolin-3-ylthiophene-2-carboxamide
CID 25337367
N-[3-(quinolin-3-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 25343670
4-(benzo[b]thiophen-3-yl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730505
(2-fluorophenyl)(5-(quinoxalin-6-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 17497974

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide (CID 68512045) is (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide is CN(Cc1ccc2nccnc2c1)C(=O)/C=C/c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1.
What is the InChIKey of (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The InChIKey is UDLHDSGTWVKFTR-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H18F3N3O2S/c1-31(15-17-5-7-19-20(14-17)30-12-11-29-19)23(32)10-6-16-3-2-4-18(13-16)21-8-9-22(34-21)24(33)25(26,27)28/h2-14H,15H2,1H3/b10-6+.
What are the key properties of (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide has a molecular weight of 481.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 68512045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).