[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

C20H20N2O4S — CID 8971018

IUPAC[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)O[C@@H](C)C(=O)N2CCNC2=O)c2cccs2)c1
InChIInChI=1S/C20H20N2O4S/c1-13-5-3-6-15(11-13)12-16(17-7-4-10-27-17)19(24)26-14(2)18(23)22-9-8-21-20(22)25/h3-7,10-12,14H,8-9H2,1-2H3,(H,21,25)/b16-12+/t14-/m0/s1
InChIKeyVURRESBHRSKLGX-AOHITCTBSA-N
MW384.46 g/mol
LogP3.08
Rot. Bonds5

About [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 8971018) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID8971018
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)O[C@@H](C)C(=O)N2CCNC2=O)c2cccs2)c1
InChIInChI=1S/C20H20N2O4S/c1-13-5-3-6-15(11-13)12-16(17-7-4-10-27-17)19(24)26-14(2)18(23)22-9-8-21-20(22)25/h3-7,10-12,14H,8-9H2,1-2H3,(H,21,25)/b16-12+/t14-/m0/s1
InChIKeyVURRESBHRSKLGX-AOHITCTBSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8971125
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660763
[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 7416764
[2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660745
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 46672158
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2,4,6-trimethylbenzoate
CID 18169660
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8632833
3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one
CID 74652739
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-iodobenzoate
CID 18090831
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8632845
[2-(4-cyanoanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660757
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-acetamido-4-thiophen-2-ylthiophene-3-carboxylate
CID 8975387

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (CID 8971018) is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is Cc1cccc(/C=C(/C(=O)O[C@@H](C)C(=O)N2CCNC2=O)c2cccs2)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is VURRESBHRSKLGX-AOHITCTBSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-5-3-6-15(11-13)12-16(17-7-4-10-27-17)19(24)26-14(2)18(23)22-9-8-21-20(22)25/h3-7,10-12,14H,8-9H2,1-2H3,(H,21,25)/b16-12+/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 384.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8971018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).