(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide

C20H19ClN2O2S — CID 6269775

IUPAC(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C\c1ccc(Sc2ccc(Cl)cc2)o1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H19ClN2O2S/c21-15-6-9-18(10-7-15)26-19-11-8-17(25-19)12-14(13-22)20(24)23-16-4-2-1-3-5-16/h6-12,16H,1-5H2,(H,23,24)/b14-12+
InChIKeyMIVWQRUJQHNIEW-WYMLVPIESA-N
MW386.90 g/mol
LogP5.44
Rot. Bonds5

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

(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 6269775) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID6269775
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C\c1ccc(Sc2ccc(Cl)cc2)o1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H19ClN2O2S/c21-15-6-9-18(10-7-15)26-19-11-8-17(25-19)12-14(13-22)20(24)23-16-4-2-1-3-5-16/h6-12,16H,1-5H2,(H,23,24)/b14-12+
InChIKeyMIVWQRUJQHNIEW-WYMLVPIESA-N
XLogP5.44
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-N-cyclohexyl-3-(5-iodofuran-2-yl)prop-2-enamide
CID 1272261
(E)-2-cyano-N-cyclohexyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247292
(Z)-2-cyano-N-cyclopentyl-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 124925368
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 126005706
(Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 39378660
(Z)-2-cyano-N-cyclopropyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide
CID 51064391
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1124180
(E)-2-cyano-N-cyclopentyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 126197604
2-chloro-4-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7333379
(E)-2-cyano-N-cycloheptyl-3-(furan-2-yl)prop-2-enamide
CID 840729
3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 3848071
(E)-2-cyano-N-cyclopropyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247343

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide (CID 6269775) is (E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide is N#C/C(=C\c1ccc(Sc2ccc(Cl)cc2)o1)C(=O)NC1CCCCC1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is MIVWQRUJQHNIEW-WYMLVPIESA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c21-15-6-9-18(10-7-15)26-19-11-8-17(25-19)12-14(13-22)20(24)23-16-4-2-1-3-5-16/h6-12,16H,1-5H2,(H,23,24)/b14-12+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 386.90 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 6269775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).