2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

C19H17N5O3S — CID 157350506

IUPAC2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(Cc1nc(-c2cccs2)ccc1[N+](=O)[O-])N1CCC(c2ncccn2)C1
InChIInChI=1S/C19H17N5O3S/c25-18(23-9-6-13(12-23)19-20-7-2-8-21-19)11-15-16(24(26)27)5-4-14(22-15)17-3-1-10-28-17/h1-5,7-8,10,13H,6,9,11-12H2
InChIKeyNWDOJFBEJFTBTJ-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.07
Rot. Bonds5

About 2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 157350506) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
PubChem CID157350506
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(Cc1nc(-c2cccs2)ccc1[N+](=O)[O-])N1CCC(c2ncccn2)C1
InChIInChI=1S/C19H17N5O3S/c25-18(23-9-6-13(12-23)19-20-7-2-8-21-19)11-15-16(24(26)27)5-4-14(22-15)17-3-1-10-28-17/h1-5,7-8,10,13H,6,9,11-12H2
InChIKeyNWDOJFBEJFTBTJ-UHFFFAOYSA-N
XLogP3.07
TPSA102.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (CID 157350506) is 2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is O=C(Cc1nc(-c2cccs2)ccc1[N+](=O)[O-])N1CCC(c2ncccn2)C1.
What is the InChIKey of 2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is NWDOJFBEJFTBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c25-18(23-9-6-13(12-23)19-20-7-2-8-21-19)11-15-16(24(26)27)5-4-14(22-15)17-3-1-10-28-17/h1-5,7-8,10,13H,6,9,11-12H2.
What are the key properties of 2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?
2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 395.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 157350506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).