(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide

C16H17NO3S — CID 2418056

IUPAC(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2cccs2)cc1OC
InChIInChI=1S/C16H17NO3S/c1-19-14-7-5-12(10-15(14)20-2)11-17-16(18)8-6-13-4-3-9-21-13/h3-10H,11H2,1-2H3,(H,17,18)/b8-6+
InChIKeyVQBPTTKGHGATSL-SOFGYWHQSA-N
MW303.38 g/mol
LogP3.09
Rot. Bonds6

About (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 2418056) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID2418056
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2cccs2)cc1OC
InChIInChI=1S/C16H17NO3S/c1-19-14-7-5-12(10-15(14)20-2)11-17-16(18)8-6-13-4-3-9-21-13/h3-10H,11H2,1-2H3,(H,17,18)/b8-6+
InChIKeyVQBPTTKGHGATSL-SOFGYWHQSA-N
XLogP3.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.09
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

(E)-N-[[4-(4-methoxyphenoxy)phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 139582326
(E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 54776893
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 24698656
N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
ethyl (E)-4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobut-2-enoate
CID 44550477
(E)-N-(2-methoxy-5-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 887907
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
4-ethoxy-3-methoxy-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 9439958
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51189008
N-[[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753151

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide (CID 2418056) is (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide is COc1ccc(CNC(=O)/C=C/c2cccs2)cc1OC.
What is the InChIKey of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is VQBPTTKGHGATSL-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-19-14-7-5-12(10-15(14)20-2)11-17-16(18)8-6-13-4-3-9-21-13/h3-10H,11H2,1-2H3,(H,17,18)/b8-6+.
What are the key properties of (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 303.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2418056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).