2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide

C22H22N4O6S2 — CID 4304523

IUPAC2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCOC(SSC(OCC)=C(C#N)C(=O)NCc1ccco1)=C(C#N)C(=O)NCc1ccco1
InChIInChI=1S/C22H22N4O6S2/c1-3-29-21(17(11-23)19(27)25-13-15-7-5-9-31-15)33-34-22(30-4-2)18(12-24)20(28)26-14-16-8-6-10-32-16/h5-10H,3-4,13-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyHJHMFVQDCVLQHX-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.73
Rot. Bonds13

About 2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide

2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 4304523) has the molecular formula C22H22N4O6S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID4304523
Molecular FormulaC22H22N4O6S2
Molecular Weight502.57 g/mol
Exact Mass502.10
IUPAC Name2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCOC(SSC(OCC)=C(C#N)C(=O)NCc1ccco1)=C(C#N)C(=O)NCc1ccco1
InChIInChI=1S/C22H22N4O6S2/c1-3-29-21(17(11-23)19(27)25-13-15-7-5-9-31-15)33-34-22(30-4-2)18(12-24)20(28)26-14-16-8-6-10-32-16/h5-10H,3-4,13-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyHJHMFVQDCVLQHX-UHFFFAOYSA-N
XLogP3.73
TPSA150.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide with MolForge

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Related Compounds

2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 13491846
N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide
CID 4215678
2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 3502282
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832
3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3459711
(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863327
ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
CID 3122901
(Z)-2-cyano-3-(dibutylamino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863428
2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 5147632
ethyl (E)-2-cyano-4-(furan-2-yl)but-2-enoate
CID 14063709
ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384498
N'-(furan-2-ylmethyl)-N-[(4-methylphenyl)methyl]oxamide
CID 2188176

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide (CID 4304523) is 2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide is CCOC(SSC(OCC)=C(C#N)C(=O)NCc1ccco1)=C(C#N)C(=O)NCc1ccco1.
What is the InChIKey of 2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is HJHMFVQDCVLQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S2/c1-3-29-21(17(11-23)19(27)25-13-15-7-5-9-31-15)33-34-22(30-4-2)18(12-24)20(28)26-14-16-8-6-10-32-16/h5-10H,3-4,13-14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide?
2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 502.57 g/mol, XLogP of 3.73, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 4304523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).