ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate

C16H17NO3S2 — CID 102468127

IUPACethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)C1=C(SC)SC
InChIInChI=1S/C16H17NO3S2/c1-4-20-15(19)11-12(16(21-2)22-3)14(18)17-13(11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyVUDZIMWYMVANGW-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.03
Rot. Bonds5

About ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate

ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 102468127) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate
PubChem CID102468127
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Nameethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)C1=C(SC)SC
InChIInChI=1S/C16H17NO3S2/c1-4-20-15(19)11-12(16(21-2)22-3)14(18)17-13(11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyVUDZIMWYMVANGW-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl 4-[7,7-bis[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate
CID 139958451
ethyl 2-phenyl-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
CID 11858584
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
ethyl (4S)-4-methyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 829422
ethyl 2,4-diphenyl-1,4-dihydroquinoline-3-carboxylate
CID 25136014
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 1-methylidene-3-phenylindene-2-carboxylate
CID 25050658
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
CID 12525627
ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate (CID 102468127) is ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)C1=C(SC)SC.
What is the InChIKey of ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is VUDZIMWYMVANGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c1-4-20-15(19)11-12(16(21-2)22-3)14(18)17-13(11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,17,18).
What are the key properties of ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate?
ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(methylsulfanyl)methylidene]-5-oxo-2-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 102468127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).