(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide

C23H25NO4S — CID 60560664

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCN(C(=O)/C=C/c1cccc(OCc2ccccc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H25NO4S/c1-2-14-24(21-13-15-29(26,27)18-21)23(25)12-11-19-9-6-10-22(16-19)28-17-20-7-4-3-5-8-20/h2-12,16,21H,1,13-15,17-18H2/b12-11+
InChIKeyBFVNLZQCUGNSBM-VAWYXSNFSA-N
MW411.52 g/mol
LogP3.48
Rot. Bonds8

About (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide

(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide (PubChem CID 60560664) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide
PubChem CID60560664
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCN(C(=O)/C=C/c1cccc(OCc2ccccc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H25NO4S/c1-2-14-24(21-13-15-29(26,27)18-21)23(25)12-11-19-9-6-10-22(16-19)28-17-20-7-4-3-5-8-20/h2-12,16,21H,1,13-15,17-18H2/b12-11+
InChIKeyBFVNLZQCUGNSBM-VAWYXSNFSA-N
XLogP3.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 41027822
(E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 60560788
(E)-N-(1,1-dioxothiolan-3-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
CID 60560734
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide
CID 55330276
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
(E)-N-(1,1-dioxothiolan-3-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
CID 60560733
N-[3-[2-[(1,1-dioxothiolan-3-yl)-prop-2-enylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 55984262
(E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide
CID 130273644
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide (CID 60560664) is (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide is C=CCN(C(=O)/C=C/c1cccc(OCc2ccccc2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide?
The InChIKey is BFVNLZQCUGNSBM-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-2-14-24(21-13-15-29(26,27)18-21)23(25)12-11-19-9-6-10-22(16-19)28-17-20-7-4-3-5-8-20/h2-12,16,21H,1,13-15,17-18H2/b12-11+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide has a molecular weight of 411.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 60560664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).