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

C25H25N3O3S — CID 3502282

IUPAC2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
SMILESCCOc1ccc(NC(SCc2ccccc2C)=C(C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C25H25N3O3S/c1-3-30-21-12-10-20(11-13-21)28-25(32-17-19-8-5-4-7-18(19)2)23(15-26)24(29)27-16-22-9-6-14-31-22/h4-14,28H,3,16-17H2,1-2H3,(H,27,29)
InChIKeyGYHDCUPNMKGVQO-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.38
Rot. Bonds10

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

2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide (PubChem CID 3502282) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
PubChem CID3502282
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
SMILESCCOc1ccc(NC(SCc2ccccc2C)=C(C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C25H25N3O3S/c1-3-30-21-12-10-20(11-13-21)28-25(32-17-19-8-5-4-7-18(19)2)23(15-26)24(29)27-16-22-9-6-14-31-22/h4-14,28H,3,16-17H2,1-2H3,(H,27,29)
InChIKeyGYHDCUPNMKGVQO-UHFFFAOYSA-N
XLogP5.38
TPSA87.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 5147632
3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3459711
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
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
(E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide
CID 42524206
1-[4-(4-ethoxyphenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
CID 7944393
N'-(4-ethoxyphenyl)-N-[2-(furan-2-yl)ethyl]oxamide
CID 7584904
N-(furan-2-ylmethyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 676282
(1R,2R,3R,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1375072
(1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6970033
(Z)-3-(4-butoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19175664

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide (CID 3502282) is 2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide is CCOc1ccc(NC(SCc2ccccc2C)=C(C#N)C(=O)NCc2ccco2)cc1.
What is the InChIKey of 2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The InChIKey is GYHDCUPNMKGVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-3-30-21-12-10-20(11-13-21)28-25(32-17-19-8-5-4-7-18(19)2)23(15-26)24(29)27-16-22-9-6-14-31-22/h4-14,28H,3,16-17H2,1-2H3,(H,27,29).
What are the key properties of 2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide has a molecular weight of 447.56 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide is sourced from PubChem (CID 3502282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).