6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride

C23H18Br2Cl3N3O8S2 — CID 158554540

IUPAC6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride
SMILESCN(C)C=O.COc1nc2cc(C(=O)Cl)sc2cc1Br.COc1nc2cc(C(=O)O)sc2cc1Br.O=C(Cl)C(=O)Cl
InChIInChI=1S/C9H5BrClNO2S.C9H6BrNO3S.C3H7NO.C2Cl2O2/c1-14-9-4(10)2-6-5(12-9)3-7(15-6)8(11)13;1-14-8-4(10)2-6-5(11-8)3-7(15-6)9(12)13;1-4(2)3-5;3-1(5)2(4)6/h2-3H,1H3;2-3H,1H3,(H,12,13);3H,1-2H3;
InChIKeyHQCWNZVPTMYDKI-UHFFFAOYSA-N
MW794.71 g/mol
LogP6.43
Rot. Bonds6

About 6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride

6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride (PubChem CID 158554540) has the molecular formula C23H18Br2Cl3N3O8S2 and a molecular weight of 794.71 g/mol. Its IUPAC name is 6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride.

Molecular Properties

Compound Name6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride
PubChem CID158554540
Molecular FormulaC23H18Br2Cl3N3O8S2
Molecular Weight794.71 g/mol
Exact Mass790.80
IUPAC Name6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride
SMILESCN(C)C=O.COc1nc2cc(C(=O)Cl)sc2cc1Br.COc1nc2cc(C(=O)O)sc2cc1Br.O=C(Cl)C(=O)Cl
InChIInChI=1S/C9H5BrClNO2S.C9H6BrNO3S.C3H7NO.C2Cl2O2/c1-14-9-4(10)2-6-5(12-9)3-7(15-6)8(11)13;1-14-8-4(10)2-6-5(11-8)3-7(15-6)9(12)13;1-4(2)3-5;3-1(5)2(4)6/h2-3H,1H3;2-3H,1H3,(H,12,13);3H,1-2H3;
InChIKeyHQCWNZVPTMYDKI-UHFFFAOYSA-N
XLogP6.43
TPSA153.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.71
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride?
The IUPAC name of 6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride (CID 158554540) is 6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride.
What is the SMILES notation for 6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride?
The canonical SMILES for 6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride is CN(C)C=O.COc1nc2cc(C(=O)Cl)sc2cc1Br.COc1nc2cc(C(=O)O)sc2cc1Br.O=C(Cl)C(=O)Cl.
What is the InChIKey of 6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride?
The InChIKey is HQCWNZVPTMYDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO2S.C9H6BrNO3S.C3H7NO.C2Cl2O2/c1-14-9-4(10)2-6-5(12-9)3-7(15-6)8(11)13;1-14-8-4(10)2-6-5(11-8)3-7(15-6)9(12)13;1-4(2)3-5;3-1(5)2(4)6/h2-3H,1H3;2-3H,1H3,(H,12,13);3H,1-2H3;.
What are the key properties of 6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride?
6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride has a molecular weight of 794.71 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride is sourced from PubChem (CID 158554540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).