(3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine

C20H20N2S — CID 162398609

IUPAC(3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine
SMILESC[C@@]1(Cc2cccs2)CN(Cc2ccccc2)c2ncccc21
InChIInChI=1S/C20H20N2S/c1-20(13-17-9-6-12-23-17)15-22(14-16-7-3-2-4-8-16)19-18(20)10-5-11-21-19/h2-12H,13-15H2,1H3/t20-/m1/s1
InChIKeyGYEJUTUYNPPHRA-HXUWFJFHSA-N
MW320.46 g/mol
LogP4.66
Rot. Bonds4

About (3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine

(3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine (PubChem CID 162398609) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name(3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine
PubChem CID162398609
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC Name(3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine
SMILESC[C@@]1(Cc2cccs2)CN(Cc2ccccc2)c2ncccc21
InChIInChI=1S/C20H20N2S/c1-20(13-17-9-6-12-23-17)15-22(14-16-7-3-2-4-8-16)19-18(20)10-5-11-21-19/h2-12H,13-15H2,1H3/t20-/m1/s1
InChIKeyGYEJUTUYNPPHRA-HXUWFJFHSA-N
XLogP4.66
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine?
The IUPAC name of (3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine (CID 162398609) is (3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for (3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for (3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine is C[C@@]1(Cc2cccs2)CN(Cc2ccccc2)c2ncccc21.
What is the InChIKey of (3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine?
The InChIKey is GYEJUTUYNPPHRA-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N2S/c1-20(13-17-9-6-12-23-17)15-22(14-16-7-3-2-4-8-16)19-18(20)10-5-11-21-19/h2-12H,13-15H2,1H3/t20-/m1/s1.
What are the key properties of (3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine?
(3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine has a molecular weight of 320.46 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-methyl-3-(thiophen-2-ylmethyl)-2H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162398609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).