ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate

C12H13NO3S — CID 1448062

IUPACethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1c(C=O)c2sc(C)cc2n1C
InChIInChI=1S/C12H13NO3S/c1-4-16-12(15)10-8(6-14)11-9(13(10)3)5-7(2)17-11/h5-6H,4H2,1-3H3
InChIKeyXBWYWSXMFBXRNM-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.54
Rot. Bonds3

About ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate

ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 1448062) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID1448062
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Nameethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1c(C=O)c2sc(C)cc2n1C
InChIInChI=1S/C12H13NO3S/c1-4-16-12(15)10-8(6-14)11-9(13(10)3)5-7(2)17-11/h5-6H,4H2,1-3H3
InChIKeyXBWYWSXMFBXRNM-UHFFFAOYSA-N
XLogP2.54
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate (CID 1448062) is ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1c(C=O)c2sc(C)cc2n1C.
What is the InChIKey of ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is XBWYWSXMFBXRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-4-16-12(15)10-8(6-14)11-9(13(10)3)5-7(2)17-11/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-formyl-2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1448062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).