methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

C23H23N3O3S2 — CID 126203211

IUPACmethyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3cccs3)c2C)sc(C)c1C
InChIInChI=1S/C23H23N3O3S2/c1-13-9-17(10-18(11-24)21(27)25-12-19-7-6-8-30-19)15(3)26(13)22-20(23(28)29-5)14(2)16(4)31-22/h6-10H,12H2,1-5H3,(H,25,27)/b18-10+
InChIKeyYZPQTHMCOUQTGW-VCHYOVAHSA-N
MW453.59 g/mol
LogP4.84
Rot. Bonds6

About methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 126203211) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
PubChem CID126203211
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Namemethyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3cccs3)c2C)sc(C)c1C
InChIInChI=1S/C23H23N3O3S2/c1-13-9-17(10-18(11-24)21(27)25-12-19-7-6-8-30-19)15(3)26(13)22-20(23(28)29-5)14(2)16(4)31-22/h6-10H,12H2,1-5H3,(H,25,27)/b18-10+
InChIKeyYZPQTHMCOUQTGW-VCHYOVAHSA-N
XLogP4.84
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (CID 126203211) is methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3cccs3)c2C)sc(C)c1C.
What is the InChIKey of methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is YZPQTHMCOUQTGW-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-13-9-17(10-18(11-24)21(27)25-12-19-7-6-8-30-19)15(3)26(13)22-20(23(28)29-5)14(2)16(4)31-22/h6-10H,12H2,1-5H3,(H,25,27)/b18-10+.
What are the key properties of methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 126203211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).