ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate

C16H15NO3S — CID 101171861

IUPACethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate
SMILESCCOC(=O)C1C(=O)N(C)c2cc(-c3ccccc3)sc21
InChIInChI=1S/C16H15NO3S/c1-3-20-16(19)13-14-11(17(2)15(13)18)9-12(21-14)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3
InChIKeyTVHSYKHUOINYED-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.04
Rot. Bonds3

About ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate

ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate (PubChem CID 101171861) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate
PubChem CID101171861
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Nameethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate
SMILESCCOC(=O)C1C(=O)N(C)c2cc(-c3ccccc3)sc21
InChIInChI=1S/C16H15NO3S/c1-3-20-16(19)13-14-11(17(2)15(13)18)9-12(21-14)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3
InChIKeyTVHSYKHUOINYED-UHFFFAOYSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate?
The IUPAC name of ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate (CID 101171861) is ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate is CCOC(=O)C1C(=O)N(C)c2cc(-c3ccccc3)sc21.
What is the InChIKey of ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate?
The InChIKey is TVHSYKHUOINYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-3-20-16(19)13-14-11(17(2)15(13)18)9-12(21-14)10-7-5-4-6-8-10/h4-9,13H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate?
ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate is sourced from PubChem (CID 101171861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).