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

C24H22ClN3O3S — CID 3459711

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCOc1ccc(NC(SCc2ccc(Cl)cc2)=C(C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C24H22ClN3O3S/c1-2-30-20-11-9-19(10-12-20)28-24(32-16-17-5-7-18(25)8-6-17)22(14-26)23(29)27-15-21-4-3-13-31-21/h3-13,28H,2,15-16H2,1H3,(H,27,29)
InChIKeyWONOMBZAZKVCDS-UHFFFAOYSA-N
MW467.98 g/mol
LogP5.73
Rot. Bonds10

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

3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 3459711) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID3459711
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCOc1ccc(NC(SCc2ccc(Cl)cc2)=C(C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C24H22ClN3O3S/c1-2-30-20-11-9-19(10-12-20)28-24(32-16-17-5-7-18(25)8-6-17)22(14-26)23(29)27-15-21-4-3-13-31-21/h3-13,28H,2,15-16H2,1H3,(H,27,29)
InChIKeyWONOMBZAZKVCDS-UHFFFAOYSA-N
XLogP5.73
TPSA87.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.73
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-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 3502282
2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 5147632
N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide
CID 4215678
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(furan-2-ylmethyl)urea
CID 108988736
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
(E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 45105749
1-[4-(4-ethoxyphenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
CID 7944393
3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)propanamide
CID 19225996
N'-(4-ethoxyphenyl)-N-[2-(furan-2-yl)ethyl]oxamide
CID 7584904
2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109085098
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide (CID 3459711) is 3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide is CCOc1ccc(NC(SCc2ccc(Cl)cc2)=C(C#N)C(=O)NCc2ccco2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is WONOMBZAZKVCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-2-30-20-11-9-19(10-12-20)28-24(32-16-17-5-7-18(25)8-6-17)22(14-26)23(29)27-15-21-4-3-13-31-21/h3-13,28H,2,15-16H2,1H3,(H,27,29).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide?
3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 467.98 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 3459711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).