methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate

C22H18N2O6S2 — CID 102496358

IUPACmethyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(c2cccs2)N(C)C(=O)/C1=C1/C(=O)N(C)C(c2cccs2)=C1C(=O)OC
InChIInChI=1S/C22H18N2O6S2/c1-23-17(11-7-5-9-31-11)15(21(27)29-3)13(19(23)25)14-16(22(28)30-4)18(24(2)20(14)26)12-8-6-10-32-12/h5-10H,1-4H3/b14-13+
InChIKeyHXUHGQBNMNDJMW-BUHFOSPRSA-N
MW470.53 g/mol
LogP2.52
Rot. Bonds4

About methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate

methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate (PubChem CID 102496358) has the molecular formula C22H18N2O6S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate
PubChem CID102496358
Molecular FormulaC22H18N2O6S2
Molecular Weight470.53 g/mol
Exact Mass470.06
IUPAC Namemethyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(c2cccs2)N(C)C(=O)/C1=C1/C(=O)N(C)C(c2cccs2)=C1C(=O)OC
InChIInChI=1S/C22H18N2O6S2/c1-23-17(11-7-5-9-31-11)15(21(27)29-3)13(19(23)25)14-16(22(28)30-4)18(24(2)20(14)26)12-8-6-10-32-12/h5-10H,1-4H3/b14-13+
InChIKeyHXUHGQBNMNDJMW-BUHFOSPRSA-N
XLogP2.52
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane
CID 158603850
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903
dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
CID 102258239
methyl 2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxylate
CID 17096177
methyl 3-(2,5-dioxopyrrol-1-yl)-5-thiophen-2-ylthiophene-2-carboxylate
CID 2809916
methyl 1-methyl-4-thiophen-2-yl-3,5-dihydro-2H-cyclopenta[b]pyrrole-6-carboxylate
CID 10635159
1-methyl-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552990
2-[5-(carboxymethyl)-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 132564005
methyl 2-hydroxy-6-thiophen-2-ylbenzoate
CID 15679686
3-(4-ethoxyanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590870
1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553020
methyl 5-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 82565529

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate?
The IUPAC name of methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate (CID 102496358) is methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate is COC(=O)C1=C(c2cccs2)N(C)C(=O)/C1=C1/C(=O)N(C)C(c2cccs2)=C1C(=O)OC.
What is the InChIKey of methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate?
The InChIKey is HXUHGQBNMNDJMW-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H18N2O6S2/c1-23-17(11-7-5-9-31-11)15(21(27)29-3)13(19(23)25)14-16(22(28)30-4)18(24(2)20(14)26)12-8-6-10-32-12/h5-10H,1-4H3/b14-13+.
What are the key properties of methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate?
methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 102496358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).