3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

C16H15N3O2S2 — CID 31031909

IUPAC3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1cccs1)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C16H15N3O2S2/c20-23(21,15-4-2-10-22-15)19-8-5-12(6-9-19)14-11-18-16-13(14)3-1-7-17-16/h1-5,7,10-11H,6,8-9H2,(H,17,18)
InChIKeyCMXSPQOARIMWRI-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.10
Rot. Bonds3

About 3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 31031909) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID31031909
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC Name3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1cccs1)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C16H15N3O2S2/c20-23(21,15-4-2-10-22-15)19-8-5-12(6-9-19)14-11-18-16-13(14)3-1-7-17-16/h1-5,7,10-11H,6,8-9H2,(H,17,18)
InChIKeyCMXSPQOARIMWRI-UHFFFAOYSA-N
XLogP3.10
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 31031909) is 3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is O=S(=O)(c1cccs1)N1CC=C(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CMXSPQOARIMWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c20-23(21,15-4-2-10-22-15)19-8-5-12(6-9-19)14-11-18-16-13(14)3-1-7-17-16/h1-5,7,10-11H,6,8-9H2,(H,17,18).
What are the key properties of 3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 345.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 31031909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).