(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide

C19H12Cl2N2O2S — CID 94851103

IUPAC(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)NCc1cccs1
InChIInChI=1S/C19H12Cl2N2O2S/c20-13-3-5-17(21)16(9-13)18-6-4-14(25-18)8-12(10-22)19(24)23-11-15-2-1-7-26-15/h1-9H,11H2,(H,23,24)/b12-8+
InChIKeyXJMPVVPZMIFJQD-XYOKQWHBSA-N
MW403.29 g/mol
LogP5.54
Rot. Bonds5

About (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 94851103) has the molecular formula C19H12Cl2N2O2S and a molecular weight of 403.29 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID94851103
Molecular FormulaC19H12Cl2N2O2S
Molecular Weight403.29 g/mol
Exact Mass402.00
IUPAC Name(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)NCc1cccs1
InChIInChI=1S/C19H12Cl2N2O2S/c20-13-3-5-17(21)16(9-13)18-6-4-14(25-18)8-12(10-22)19(24)23-11-15-2-1-7-26-15/h1-9H,11H2,(H,23,24)/b12-8+
InChIKeyXJMPVVPZMIFJQD-XYOKQWHBSA-N
XLogP5.54
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.29
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 45042904
N'-[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]benzohydrazide
CID 6290779
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6197154
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863483
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 171132338
(E)-2-cyano-3-(furan-2-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 787977
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N,N-diethylprop-2-enamide
CID 1120860
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 18863426
prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 6535761
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 3311815
(E)-N-(4-chlorophenyl)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 1179037
(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2213374

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 94851103) is (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)NCc1cccs1.
What is the InChIKey of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is XJMPVVPZMIFJQD-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H12Cl2N2O2S/c20-13-3-5-17(21)16(9-13)18-6-4-14(25-18)8-12(10-22)19(24)23-11-15-2-1-7-26-15/h1-9H,11H2,(H,23,24)/b12-8+.
What are the key properties of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 403.29 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 94851103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).