(E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide

C23H21NO3S — CID 110179822

IUPAC(E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide
SMILESCOc1cc(Sc2ccccc2)c(OC)cc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H21NO3S/c1-26-20-16-22(28-18-11-7-4-8-12-18)21(27-2)15-19(20)24-23(25)14-13-17-9-5-3-6-10-17/h3-16H,1-2H3,(H,24,25)/b14-13+
InChIKeyVMYOYVHUBWCXRY-BUHFOSPRSA-N
MW391.49 g/mol
LogP5.51
Rot. Bonds7

About (E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide

(E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide (PubChem CID 110179822) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is (E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide
PubChem CID110179822
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name(E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide
SMILESCOc1cc(Sc2ccccc2)c(OC)cc1NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H21NO3S/c1-26-20-16-22(28-18-11-7-4-8-12-18)21(27-2)15-19(20)24-23(25)14-13-17-9-5-3-6-10-17/h3-16H,1-2H3,(H,24,25)/b14-13+
InChIKeyVMYOYVHUBWCXRY-BUHFOSPRSA-N
XLogP5.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 71741197
N-[2,5-dimethoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642816
(E)-N-[4,5-dimethyl-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-phenylprop-2-enamide
CID 14597871
N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-phenylprop-2-enamide
CID 135359423
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 2915510
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 55493412
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1069724
N-[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2,5-dimethoxyphenyl]benzamide
CID 4642812
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551958
N-(2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901830
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901971
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide (CID 110179822) is (E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide is COc1cc(Sc2ccccc2)c(OC)cc1NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide?
The InChIKey is VMYOYVHUBWCXRY-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-26-20-16-22(28-18-11-7-4-8-12-18)21(27-2)15-19(20)24-23(25)14-13-17-9-5-3-6-10-17/h3-16H,1-2H3,(H,24,25)/b14-13+.
What are the key properties of (E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide?
(E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide has a molecular weight of 391.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,5-dimethoxy-4-phenylsulfanylphenyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 110179822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).