2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide

C25H25N3O2S — CID 5147632

IUPAC2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
SMILESCCc1ccc(NC(SCc2ccccc2C)=C(C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C25H25N3O2S/c1-3-19-10-12-21(13-11-19)28-25(31-17-20-8-5-4-7-18(20)2)23(15-26)24(29)27-16-22-9-6-14-30-22/h4-14,28H,3,16-17H2,1-2H3,(H,27,29)
InChIKeyIBICLIBFDUSUEL-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.55
Rot. Bonds9

About 2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide

2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide (PubChem CID 5147632) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
PubChem CID5147632
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
SMILESCCc1ccc(NC(SCc2ccccc2C)=C(C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C25H25N3O2S/c1-3-19-10-12-21(13-11-19)28-25(31-17-20-8-5-4-7-18(20)2)23(15-26)24(29)27-16-22-9-6-14-30-22/h4-14,28H,3,16-17H2,1-2H3,(H,27,29)
InChIKeyIBICLIBFDUSUEL-UHFFFAOYSA-N
XLogP5.55
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 3502282
3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3459711
N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide
CID 4215678
2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 13491846
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
N-(furan-2-ylmethyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 676282
(E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 12004990
2-(4-ethylanilino)-N-(furan-2-ylmethyl)acetamide
CID 37465954
N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 4178506
(E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 45105749
3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide
CID 4113232
(E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide
CID 45105763

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide (CID 5147632) is 2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide is CCc1ccc(NC(SCc2ccccc2C)=C(C#N)C(=O)NCc2ccco2)cc1.
What is the InChIKey of 2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The InChIKey is IBICLIBFDUSUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-3-19-10-12-21(13-11-19)28-25(31-17-20-8-5-4-7-18(20)2)23(15-26)24(29)27-16-22-9-6-14-30-22/h4-14,28H,3,16-17H2,1-2H3,(H,27,29).
What are the key properties of 2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide has a molecular weight of 431.56 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide is sourced from PubChem (CID 5147632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).