[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate

C23H25NO6S — CID 92945293

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(/C=C(\C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2ccccc2)c1
InChIInChI=1S/C23H25NO6S/c1-24(19-11-12-31(27,28)16-19)22(25)15-30-23(26)21(18-8-4-3-5-9-18)14-17-7-6-10-20(13-17)29-2/h3-10,13-14,19H,11-12,15-16H2,1-2H3/b21-14-/t19-/m0/s1
InChIKeyKJUYEMIXQQCOCM-BJLUOBIUSA-N
MW443.52 g/mol
LogP2.42
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 92945293) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID92945293
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(/C=C(\C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2ccccc2)c1
InChIInChI=1S/C23H25NO6S/c1-24(19-11-12-31(27,28)16-19)22(25)15-30-23(26)21(18-8-4-3-5-9-18)14-17-7-6-10-20(13-17)29-2/h3-10,13-14,19H,11-12,15-16H2,1-2H3/b21-14-/t19-/m0/s1
InChIKeyKJUYEMIXQQCOCM-BJLUOBIUSA-N
XLogP2.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2560062
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4801404
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
(2-amino-2-oxoethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 3291781
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
(2-oxo-2-piperidin-1-ylethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 71953731
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 16533984
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787935
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 8004505

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate (CID 92945293) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate is COc1cccc(/C=C(\C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2ccccc2)c1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is KJUYEMIXQQCOCM-BJLUOBIUSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-24(19-11-12-31(27,28)16-19)22(25)15-30-23(26)21(18-8-4-3-5-9-18)14-17-7-6-10-20(13-17)29-2/h3-10,13-14,19H,11-12,15-16H2,1-2H3/b21-14-/t19-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 443.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 92945293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).