(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide

C29H27NO2S2 — CID 142214864

IUPAC(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide
SMILESC=C/C=C(\S)S(=O)NC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO2S2/c1-3-11-28(33)34(32)30-27(31)21-18-22-16-19-25(20-17-22)29(24-14-9-6-10-15-24)26(4-2)23-12-7-5-8-13-23/h3,5-21,33H,1,4H2,2H3,(H,30,31)/b21-18+,28-11+,29-26-
InChIKeyCICPHCAPXOMMEM-ZOBREGECSA-N
MW485.67 g/mol
LogP6.81
Rot. Bonds9

About (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide

(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide (PubChem CID 142214864) has the molecular formula C29H27NO2S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide
PubChem CID142214864
Molecular FormulaC29H27NO2S2
Molecular Weight485.67 g/mol
Exact Mass485.15
IUPAC Name(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide
SMILESC=C/C=C(\S)S(=O)NC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO2S2/c1-3-11-28(33)34(32)30-27(31)21-18-22-16-19-25(20-17-22)29(24-14-9-6-10-15-24)26(4-2)23-12-7-5-8-13-23/h3,5-21,33H,1,4H2,2H3,(H,30,31)/b21-18+,28-11+,29-26-
InChIKeyCICPHCAPXOMMEM-ZOBREGECSA-N
XLogP6.81
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
4-[[(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoyl]sulfamoyl]benzoic acid
CID 10230505
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-(3-nitrophenyl)sulfonylprop-2-enamide
CID 10209036
(E)-3-[4-[(Z)-1-[4-(2-chloroacetyl)oxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 58877667
(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56942249
3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802302
(E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 86270988
3-[4-(2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl)phenyl]prop-2-enoic acid
CID 66801916
(E)-3-[4-[(E)-2-phenyl-1-[4-(1,3-thiazol-4-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 86271086
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 86271282

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide?
The IUPAC name of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide (CID 142214864) is (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide is C=C/C=C(\S)S(=O)NC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide?
The InChIKey is CICPHCAPXOMMEM-ZOBREGECSA-N. The full InChI is InChI=1S/C29H27NO2S2/c1-3-11-28(33)34(32)30-27(31)21-18-22-16-19-25(20-17-22)29(24-14-9-6-10-15-24)26(4-2)23-12-7-5-8-13-23/h3,5-21,33H,1,4H2,2H3,(H,30,31)/b21-18+,28-11+,29-26-.
What are the key properties of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide?
(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide has a molecular weight of 485.67 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-[(1E)-1-sulfanylbuta-1,3-dienyl]sulfinylprop-2-enamide is sourced from PubChem (CID 142214864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).