phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate

C20H16N2O2S — CID 707632

IUPACphenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)Oc3ccccc3)sc2n1
InChIInChI=1S/C20H16N2O2S/c1-13-12-14(2)21-19-16(13)17(22-10-6-7-11-22)18(25-19)20(23)24-15-8-4-3-5-9-15/h3-12H,1-2H3
InChIKeyXCGJOZIZDOXXMU-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.92
Rot. Bonds3

About phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate

phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 707632) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namephenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID707632
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Namephenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)Oc3ccccc3)sc2n1
InChIInChI=1S/C20H16N2O2S/c1-13-12-14(2)21-19-16(13)17(22-10-6-7-11-22)18(25-19)20(23)24-15-8-4-3-5-9-15/h3-12H,1-2H3
InChIKeyXCGJOZIZDOXXMU-UHFFFAOYSA-N
XLogP4.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate (CID 707632) is phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate is Cc1cc(C)c2c(-n3cccc3)c(C(=O)Oc3ccccc3)sc2n1.
What is the InChIKey of phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is XCGJOZIZDOXXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-13-12-14(2)21-19-16(13)17(22-10-6-7-11-22)18(25-19)20(23)24-15-8-4-3-5-9-15/h3-12H,1-2H3.
What are the key properties of phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate?
phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 707632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).