methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

C16H14N2O3S — CID 2822591

IUPACmethyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C=C(C#N)C(=O)c1cccs1
InChIInChI=1S/C16H14N2O3S/c1-9-12(14(10(2)18-9)16(20)21-3)7-11(8-17)15(19)13-5-4-6-22-13/h4-7,18H,1-3H3
InChIKeyLQXJUHLZMIERCS-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.27
Rot. Bonds4

About methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2822591) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2822591
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C=C(C#N)C(=O)c1cccs1
InChIInChI=1S/C16H14N2O3S/c1-9-12(14(10(2)18-9)16(20)21-3)7-11(8-17)15(19)13-5-4-6-22-13/h4-7,18H,1-3H3
InChIKeyLQXJUHLZMIERCS-UHFFFAOYSA-N
XLogP3.27
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9045427
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9341471
(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2819157
(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 20849802
3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2822240
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 47448695
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 3806246
methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6129016
methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672971
ethyl 4-[(E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481298

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2822591) is methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1C=C(C#N)C(=O)c1cccs1.
What is the InChIKey of methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LQXJUHLZMIERCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-9-12(14(10(2)18-9)16(20)21-3)7-11(8-17)15(19)13-5-4-6-22-13/h4-7,18H,1-3H3.
What are the key properties of methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2822591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).