methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate

C9H6BrNO2S — CID 15290716

IUPACmethyl 3-bromothieno[3,2-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2scc(Br)c2n1
InChIInChI=1S/C9H6BrNO2S/c1-13-9(12)6-2-3-7-8(11-6)5(10)4-14-7/h2-4H,1H3
InChIKeySDBGBSJXCGBSFU-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.85
Rot. Bonds1

About methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate

methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate (PubChem CID 15290716) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromothieno[3,2-b]pyridine-5-carboxylate
PubChem CID15290716
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Namemethyl 3-bromothieno[3,2-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2scc(Br)c2n1
InChIInChI=1S/C9H6BrNO2S/c1-13-9(12)6-2-3-7-8(11-6)5(10)4-14-7/h2-4H,1H3
InChIKeySDBGBSJXCGBSFU-UHFFFAOYSA-N
XLogP2.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate?
The IUPAC name of methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate (CID 15290716) is methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate is COC(=O)c1ccc2scc(Br)c2n1.
What is the InChIKey of methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate?
The InChIKey is SDBGBSJXCGBSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c1-13-9(12)6-2-3-7-8(11-6)5(10)4-14-7/h2-4H,1H3.
What are the key properties of methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate?
methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate has a molecular weight of 272.12 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromothieno[3,2-b]pyridine-5-carboxylate is sourced from PubChem (CID 15290716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).