(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide

C22H18F3NO3S — CID 40984860

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)ccc1OC(F)F
InChIInChI=1S/C22H18F3NO3S/c1-28-18-13-14(4-10-17(18)29-22(24)25)5-11-20(27)26-21(19-3-2-12-30-19)15-6-8-16(23)9-7-15/h2-13,21-22H,1H3,(H,26,27)/b11-5+/t21-/m0/s1
InChIKeyUQXZRRNXLGWJTL-JVNGFTGRSA-N
MW433.45 g/mol
LogP5.42
Rot. Bonds8

About (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide (PubChem CID 40984860) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide
PubChem CID40984860
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)ccc1OC(F)F
InChIInChI=1S/C22H18F3NO3S/c1-28-18-13-14(4-10-17(18)29-22(24)25)5-11-20(27)26-21(19-3-2-12-30-19)15-6-8-16(23)9-7-15/h2-13,21-22H,1H3,(H,26,27)/b11-5+/t21-/m0/s1
InChIKeyUQXZRRNXLGWJTL-JVNGFTGRSA-N
XLogP5.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide 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

(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 46565175
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 46565118
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46565152
(E)-3-(3,4-dimethoxyphenyl)-N-[thiophen-2-yl(thiophen-3-yl)methyl]prop-2-enamide
CID 119104226
(E)-3-(4-fluorophenyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]prop-2-enamide
CID 8853725
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 46449714
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16587985
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55389512
(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 33087482
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841479
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 18226955

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide (CID 40984860) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide is COc1cc(/C=C/C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide?
The InChIKey is UQXZRRNXLGWJTL-JVNGFTGRSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c1-28-18-13-14(4-10-17(18)29-22(24)25)5-11-20(27)26-21(19-3-2-12-30-19)15-6-8-16(23)9-7-15/h2-13,21-22H,1H3,(H,26,27)/b11-5+/t21-/m0/s1.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide has a molecular weight of 433.45 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide is sourced from PubChem (CID 40984860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).