methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate

C20H23NO3S — CID 1262163

IUPACmethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1=Cc1cccs1
InChIInChI=1S/C20H23NO3S/c1-14-18(20(23)24-2)17(13-16-9-6-12-25-16)19(22)21(14)11-10-15-7-4-3-5-8-15/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3
InChIKeyOPPALALOICNWRY-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.31
Rot. Bonds5

About methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (PubChem CID 1262163) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
PubChem CID1262163
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1=Cc1cccs1
InChIInChI=1S/C20H23NO3S/c1-14-18(20(23)24-2)17(13-16-9-6-12-25-16)19(22)21(14)11-10-15-7-4-3-5-8-15/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3
InChIKeyOPPALALOICNWRY-UHFFFAOYSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3566231
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068347
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067008
methyl (4E)-4-[(3-bromophenyl)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 17255925
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066014
methyl 2-methyl-5-oxo-1-(2-phenylethyl)-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 3381046
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2175666
methyl (4Z)-2-methyl-5-oxo-1-prop-2-enyl-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 2184980
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3473334
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3849848
methyl (4Z)-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 7325441
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate (CID 1262163) is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1=Cc1cccs1.
What is the InChIKey of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
The InChIKey is OPPALALOICNWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14-18(20(23)24-2)17(13-16-9-6-12-25-16)19(22)21(14)11-10-15-7-4-3-5-8-15/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3.
What are the key properties of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate?
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate is sourced from PubChem (CID 1262163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).