methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate

C12H11ClN2O4S — CID 169206614

IUPACmethyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2c1ccn2C1CS(=O)(=O)C1
InChIInChI=1S/C12H11ClN2O4S/c1-19-12(16)9-4-10(13)14-11-8(9)2-3-15(11)7-5-20(17,18)6-7/h2-4,7H,5-6H2,1H3
InChIKeyQCXYVFRACVQLAR-UHFFFAOYSA-N
MW314.75 g/mol
LogP1.45
Rot. Bonds2

About methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate

methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 169206614) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID169206614
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Namemethyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2c1ccn2C1CS(=O)(=O)C1
InChIInChI=1S/C12H11ClN2O4S/c1-19-12(16)9-4-10(13)14-11-8(9)2-3-15(11)7-5-20(17,18)6-7/h2-4,7H,5-6H2,1H3
InChIKeyQCXYVFRACVQLAR-UHFFFAOYSA-N
XLogP1.45
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-chloro-1-methylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206521
methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206454
methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206871
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482
methyl 6-cyclopropyl-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 43864520
methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378171
methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate
CID 161355988
methyl 6-chloro-1-cyclopentylindazole-4-carboxylate
CID 67466686
methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378117
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
methyl 2-chloro-5-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95923491

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate (CID 169206614) is methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate is COC(=O)c1cc(Cl)nc2c1ccn2C1CS(=O)(=O)C1.
What is the InChIKey of methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is QCXYVFRACVQLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c1-19-12(16)9-4-10(13)14-11-8(9)2-3-15(11)7-5-20(17,18)6-7/h2-4,7H,5-6H2,1H3.
What are the key properties of methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate?
methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 314.75 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 169206614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).