methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate

C14H10ClN3O2S — CID 58087167

IUPACmethyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Sc2c[nH]c3ncc(Cl)cc23)nc1
InChIInChI=1S/C14H10ClN3O2S/c1-20-14(19)8-2-3-12(16-5-8)21-11-7-18-13-10(11)4-9(15)6-17-13/h2-7H,1H3,(H,17,18)
InChIKeyNYLHSMMJQRBRLW-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.55
Rot. Bonds3

About methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate

methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate (PubChem CID 58087167) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate
PubChem CID58087167
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Namemethyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Sc2c[nH]c3ncc(Cl)cc23)nc1
InChIInChI=1S/C14H10ClN3O2S/c1-20-14(19)8-2-3-12(16-5-8)21-11-7-18-13-10(11)4-9(15)6-17-13/h2-7H,1H3,(H,17,18)
InChIKeyNYLHSMMJQRBRLW-UHFFFAOYSA-N
XLogP3.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate (CID 58087167) is methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate is COC(=O)c1ccc(Sc2c[nH]c3ncc(Cl)cc23)nc1.
What is the InChIKey of methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate?
The InChIKey is NYLHSMMJQRBRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c1-20-14(19)8-2-3-12(16-5-8)21-11-7-18-13-10(11)4-9(15)6-17-13/h2-7H,1H3,(H,17,18).
What are the key properties of methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate?
methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate has a molecular weight of 319.77 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 58087167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).