(E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide

C26H27NO5S — CID 40851200

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C26H27NO5S/c1-31-24-12-10-19(16-25(24)32-2)11-13-26(28)27(22-14-15-33(29,30)18-22)17-21-8-5-7-20-6-3-4-9-23(20)21/h3-13,16,22H,14-15,17-18H2,1-2H3/b13-11+/t22-/m0/s1
InChIKeyQVUVJOWBFBTATC-SDNYCIMKSA-N
MW465.57 g/mol
LogP4.09
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide (PubChem CID 40851200) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide
PubChem CID40851200
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C26H27NO5S/c1-31-24-12-10-19(16-25(24)32-2)11-13-26(28)27(22-14-15-33(29,30)18-22)17-21-8-5-7-20-6-3-4-9-23(20)21/h3-13,16,22H,14-15,17-18H2,1-2H3/b13-11+/t22-/m0/s1
InChIKeyQVUVJOWBFBTATC-SDNYCIMKSA-N
XLogP4.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-N-(2-naphthalen-1-ylethyl)prop-2-enamide
CID 60619103
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 9417038
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851276
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080
(E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 31748213
(E)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 51110283
(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide
CID 55330276
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 40851256
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851165

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide (CID 40851200) is (E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The InChIKey is QVUVJOWBFBTATC-SDNYCIMKSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-31-24-12-10-19(16-25(24)32-2)11-13-26(28)27(22-14-15-33(29,30)18-22)17-21-8-5-7-20-6-3-4-9-23(20)21/h3-13,16,22H,14-15,17-18H2,1-2H3/b13-11+/t22-/m0/s1.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide has a molecular weight of 465.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide is sourced from PubChem (CID 40851200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).