(E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide

C21H23NO3S — CID 146661433

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(c2ccccc2)C2CCSC2)cc1OC
InChIInChI=1S/C21H23NO3S/c1-24-19-10-8-16(14-20(19)25-2)9-11-21(23)22(18-12-13-26-15-18)17-6-4-3-5-7-17/h3-11,14,18H,12-13,15H2,1-2H3/b11-9+
InChIKeyXJTDWTRGYCZCHO-PKNBQFBNSA-N
MW369.49 g/mol
LogP4.26
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide (PubChem CID 146661433) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide
PubChem CID146661433
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(c2ccccc2)C2CCSC2)cc1OC
InChIInChI=1S/C21H23NO3S/c1-24-19-10-8-16(14-20(19)25-2)9-11-21(23)22(18-12-13-26-15-18)17-6-4-3-5-7-17/h3-11,14,18H,12-13,15H2,1-2H3/b11-9+
InChIKeyXJTDWTRGYCZCHO-PKNBQFBNSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 31748213
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde
CID 62052358
(E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 99884092
(E)-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-N-propylprop-2-enamide
CID 17321061
3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide
CID 175940303
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
(E)-N-cyclohexyl-N-cyclopropyl-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 55587895

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide (CID 146661433) is (E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)N(c2ccccc2)C2CCSC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide?
The InChIKey is XJTDWTRGYCZCHO-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-24-19-10-8-16(14-20(19)25-2)9-11-21(23)22(18-12-13-26-15-18)17-6-4-3-5-7-17/h3-11,14,18H,12-13,15H2,1-2H3/b11-9+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide has a molecular weight of 369.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 146661433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).