4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol

C15H14N2S — CID 166959810

IUPAC4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol
SMILESCc1c[nH]c2nccc(Cc3ccc(S)cc3)c12
InChIInChI=1S/C15H14N2S/c1-10-9-17-15-14(10)12(6-7-16-15)8-11-2-4-13(18)5-3-11/h2-7,9,18H,8H2,1H3,(H,16,17)
InChIKeyWVZXGLDBNZWHGY-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.75
Rot. Bonds2

About 4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol

4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol (PubChem CID 166959810) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol.

Molecular Properties

Compound Name4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol
PubChem CID166959810
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol
SMILESCc1c[nH]c2nccc(Cc3ccc(S)cc3)c12
InChIInChI=1S/C15H14N2S/c1-10-9-17-15-14(10)12(6-7-16-15)8-11-2-4-13(18)5-3-11/h2-7,9,18H,8H2,1H3,(H,16,17)
InChIKeyWVZXGLDBNZWHGY-UHFFFAOYSA-N
XLogP3.75
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol?
The IUPAC name of 4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol (CID 166959810) is 4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol.
What is the SMILES notation for 4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol?
The canonical SMILES for 4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol is Cc1c[nH]c2nccc(Cc3ccc(S)cc3)c12.
What is the InChIKey of 4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol?
The InChIKey is WVZXGLDBNZWHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-10-9-17-15-14(10)12(6-7-16-15)8-11-2-4-13(18)5-3-11/h2-7,9,18H,8H2,1H3,(H,16,17).
What are the key properties of 4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol?
4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol has a molecular weight of 254.36 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzenethiol is sourced from PubChem (CID 166959810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).