(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

C23H22FNO4S — CID 46565118

IUPAC(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C23H22FNO4S/c1-27-18-14-20(29-3)19(28-2)13-16(18)8-11-22(26)25-23(21-5-4-12-30-21)15-6-9-17(24)10-7-15/h4-14,23H,1-3H3,(H,25,26)/b11-8+
InChIKeyBXRNZPWGYRNYAD-DHZHZOJOSA-N
MW427.50 g/mol
LogP4.83
Rot. Bonds8

About (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 46565118) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID46565118
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C23H22FNO4S/c1-27-18-14-20(29-3)19(28-2)13-16(18)8-11-22(26)25-23(21-5-4-12-30-21)15-6-9-17(24)10-7-15/h4-14,23H,1-3H3,(H,25,26)/b11-8+
InChIKeyBXRNZPWGYRNYAD-DHZHZOJOSA-N
XLogP4.83
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.83
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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Related Compounds

(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46565152
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide
CID 40984860
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 46565175
(E)-3-(4-fluorophenyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]prop-2-enamide
CID 8853725
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 46449714
(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 33087482
(E)-3-(3,4-dimethoxyphenyl)-N-[thiophen-2-yl(thiophen-3-yl)methyl]prop-2-enamide
CID 119104226
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55389512
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8808304
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41173633
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 46565128

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (CID 46565118) is (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(OC)cc1/C=C/C(=O)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is BXRNZPWGYRNYAD-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-27-18-14-20(29-3)19(28-2)13-16(18)8-11-22(26)25-23(21-5-4-12-30-21)15-6-9-17(24)10-7-15/h4-14,23H,1-3H3,(H,25,26)/b11-8+.
What are the key properties of (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 427.50 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46565118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).