5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine

C18H20N4OS — CID 69051655

IUPAC5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine
SMILESCOC1=C(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S)CCCC1
InChIInChI=1S/C18H20N4OS/c1-21-10-13(9-20-21)16-11-22(24)18-15(16)7-12(8-19-18)14-5-3-4-6-17(14)23-2/h7-11,24H,3-6H2,1-2H3
InChIKeyLKBBMTXBSOZJFM-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.06
Rot. Bonds3

About 5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine

5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine (PubChem CID 69051655) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine
PubChem CID69051655
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine
SMILESCOC1=C(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S)CCCC1
InChIInChI=1S/C18H20N4OS/c1-21-10-13(9-20-21)16-11-22(24)18-15(16)7-12(8-19-18)14-5-3-4-6-17(14)23-2/h7-11,24H,3-6H2,1-2H3
InChIKeyLKBBMTXBSOZJFM-UHFFFAOYSA-N
XLogP4.06
TPSA44.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine (CID 69051655) is 5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine is COC1=C(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S)CCCC1.
What is the InChIKey of 5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine?
The InChIKey is LKBBMTXBSOZJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-21-10-13(9-20-21)16-11-22(24)18-15(16)7-12(8-19-18)14-5-3-4-6-17(14)23-2/h7-11,24H,3-6H2,1-2H3.
What are the key properties of 5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine?
5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine has a molecular weight of 340.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxycyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 69051655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).