propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate

C27H23F3N2O5S — CID 17280832

IUPACpropan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2sccc2C(=O)OC(C)C)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N2O5S/c1-16(2)37-26(34)22-9-10-38-25(22)32-24(33)18(14-31)11-17-7-8-23(35-3)19(12-17)15-36-21-6-4-5-20(13-21)27(28,29)30/h4-13,16H,15H2,1-3H3,(H,32,33)/b18-11+
InChIKeySCEWJGMSIMXOJK-WOJGMQOQSA-N
MW544.55 g/mol
LogP6.47
Rot. Bonds9

About propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate

propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 17280832) has the molecular formula C27H23F3N2O5S and a molecular weight of 544.55 g/mol. Its IUPAC name is propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID17280832
Molecular FormulaC27H23F3N2O5S
Molecular Weight544.55 g/mol
Exact Mass544.13
IUPAC Namepropan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2sccc2C(=O)OC(C)C)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N2O5S/c1-16(2)37-26(34)22-9-10-38-25(22)32-24(33)18(14-31)11-17-7-8-23(35-3)19(12-17)15-36-21-6-4-5-20(13-21)27(28,29)30/h4-13,16H,15H2,1-3H3,(H,32,33)/b18-11+
InChIKeySCEWJGMSIMXOJK-WOJGMQOQSA-N
XLogP6.47
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 29037178
(Z)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 124652758
(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 17381052
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2130619
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
propan-2-yl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
CID 17268074
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 17279952
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6129619
5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid
CID 126157948

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate (CID 17280832) is propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate is COc1ccc(/C=C(\C#N)C(=O)Nc2sccc2C(=O)OC(C)C)cc1COc1cccc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is SCEWJGMSIMXOJK-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H23F3N2O5S/c1-16(2)37-26(34)22-9-10-38-25(22)32-24(33)18(14-31)11-17-7-8-23(35-3)19(12-17)15-36-21-6-4-5-20(13-21)27(28,29)30/h4-13,16H,15H2,1-3H3,(H,32,33)/b18-11+.
What are the key properties of propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 544.55 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17280832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).