3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

C19H14ClN3OS2 — CID 54591674

IUPAC3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)c1ccc(-c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C19H14ClN3OS2/c1-26(24)16-9-4-12(11-22-16)17-18(15-3-2-10-21-19(15)23-17)25-14-7-5-13(20)6-8-14/h2-11H,1H3,(H,21,23)
InChIKeyHGZWTVZNFMBASF-UHFFFAOYSA-N
MW399.93 g/mol
LogP5.17
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54591674) has the molecular formula C19H14ClN3OS2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID54591674
Molecular FormulaC19H14ClN3OS2
Molecular Weight399.93 g/mol
Exact Mass399.03
IUPAC Name3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)c1ccc(-c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C19H14ClN3OS2/c1-26(24)16-9-4-12(11-22-16)17-18(15-3-2-10-21-19(15)23-17)25-14-7-5-13(20)6-8-14/h2-11H,1H3,(H,21,23)
InChIKeyHGZWTVZNFMBASF-UHFFFAOYSA-N
XLogP5.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.93
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (CID 54591674) is 3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is CS(=O)c1ccc(-c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)cn1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HGZWTVZNFMBASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS2/c1-26(24)16-9-4-12(11-22-16)17-18(15-3-2-10-21-19(15)23-17)25-14-7-5-13(20)6-8-14/h2-11H,1H3,(H,21,23).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 399.93 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-2-(6-methylsulfinyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54591674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).