3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide

C21H15ClN2O3S — CID 3848071

IUPAC3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)C(C#N)=Cc2ccc(Sc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H15ClN2O3S/c1-26-17-4-2-3-16(12-17)24-21(25)14(13-23)11-18-7-10-20(27-18)28-19-8-5-15(22)6-9-19/h2-12H,1H3,(H,24,25)
InChIKeyQNAKYIAUTSHAGZ-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.64
Rot. Bonds6

About 3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide

3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide (PubChem CID 3848071) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
PubChem CID3848071
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)C(C#N)=Cc2ccc(Sc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H15ClN2O3S/c1-26-17-4-2-3-16(12-17)24-21(25)14(13-23)11-18-7-10-20(27-18)28-19-8-5-15(22)6-9-19/h2-12H,1H3,(H,24,25)
InChIKeyQNAKYIAUTSHAGZ-UHFFFAOYSA-N
XLogP5.64
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.64
H-Bond Donors ≤ 51
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'}

Analyze 3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 19574846
(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18863317
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18863310
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 18283096
(Z)-2-cyano-3-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209
(E)-N-(3-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1372972
(Z)-N-(4-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1124891
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998
(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6269775
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-fluorophenyl)prop-2-enamide
CID 6092732

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of 3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide (CID 3848071) is 3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide is COc1cccc(NC(=O)C(C#N)=Cc2ccc(Sc3ccc(Cl)cc3)o2)c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is QNAKYIAUTSHAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-26-17-4-2-3-16(12-17)24-21(25)14(13-23)11-18-7-10-20(27-18)28-19-8-5-15(22)6-9-19/h2-12H,1H3,(H,24,25).
What are the key properties of 3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 410.88 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3848071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).