methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate

C9H5BrClNO2S — CID 58622488

IUPACmethyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cnc(Cl)c2s1
InChIInChI=1S/C9H5BrClNO2S/c1-14-9(13)6-2-4-5(10)3-12-8(11)7(4)15-6/h2-3H,1H3
InChIKeyPLXPYNYEFDAWIJ-UHFFFAOYSA-N
MW306.57 g/mol
LogP3.50
Rot. Bonds1

About methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate

methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate (PubChem CID 58622488) has the molecular formula C9H5BrClNO2S and a molecular weight of 306.57 g/mol. Its IUPAC name is methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate
PubChem CID58622488
Molecular FormulaC9H5BrClNO2S
Molecular Weight306.57 g/mol
Exact Mass304.89
IUPAC Namemethyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)cnc(Cl)c2s1
InChIInChI=1S/C9H5BrClNO2S/c1-14-9(13)6-2-4-5(10)3-12-8(11)7(4)15-6/h2-3H,1H3
InChIKeyPLXPYNYEFDAWIJ-UHFFFAOYSA-N
XLogP3.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.57
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate (CID 58622488) is methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate is COC(=O)c1cc2c(Br)cnc(Cl)c2s1.
What is the InChIKey of methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is PLXPYNYEFDAWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO2S/c1-14-9(13)6-2-4-5(10)3-12-8(11)7(4)15-6/h2-3H,1H3.
What are the key properties of methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate?
methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 306.57 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 58622488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).