(E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide

C18H21NO3S — CID 110308754

IUPAC(E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide
SMILESCOc1cccc(C(O)CN(C)C(=O)/C(C)=C/c2cccs2)c1
InChIInChI=1S/C18H21NO3S/c1-13(10-16-8-5-9-23-16)18(21)19(2)12-17(20)14-6-4-7-15(11-14)22-3/h4-11,17,20H,12H2,1-3H3/b13-10+
InChIKeyAHNRKZAGIDXNHN-JLHYYAGUSA-N
MW331.44 g/mol
LogP3.35
Rot. Bonds6

About (E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 110308754) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide
PubChem CID110308754
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide
SMILESCOc1cccc(C(O)CN(C)C(=O)/C(C)=C/c2cccs2)c1
InChIInChI=1S/C18H21NO3S/c1-13(10-16-8-5-9-23-16)18(21)19(2)12-17(20)14-6-4-7-15(11-14)22-3/h4-11,17,20H,12H2,1-3H3/b13-10+
InChIKeyAHNRKZAGIDXNHN-JLHYYAGUSA-N
XLogP3.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.35
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,N,2-trimethyl-3-thiophen-2-ylprop-2-enamide
CID 14383806
methyl 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]propanoate
CID 78966550
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
5-(furan-2-yl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
CID 110308725
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-phenyl-3-pyridin-4-ylpropanamide
CID 110629527
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methyl-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 110290964
3-(2-chlorophenyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methylpropanamide
CID 110629514
1-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]-3-methoxypropan-2-ol
CID 79006411
3-tert-butyl-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 110629556
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 110629576
3-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]thiophene-2-carboxylic acid
CID 81134733
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 111115545

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide (CID 110308754) is (E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide is COc1cccc(C(O)CN(C)C(=O)/C(C)=C/c2cccs2)c1.
What is the InChIKey of (E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is AHNRKZAGIDXNHN-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13(10-16-8-5-9-23-16)18(21)19(2)12-17(20)14-6-4-7-15(11-14)22-3/h4-11,17,20H,12H2,1-3H3/b13-10+.
What are the key properties of (E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 331.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,2-dimethyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 110308754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).