1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione

C13H11NO2S — CID 56840608

IUPAC1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccs1)c1ccccn1
InChIInChI=1S/C13H11NO2S/c15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h1-5,8-9H,6-7H2
InChIKeyPURWGZHNRPNILW-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.99
Rot. Bonds5

About 1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione

1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 56840608) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
PubChem CID56840608
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccs1)c1ccccn1
InChIInChI=1S/C13H11NO2S/c15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h1-5,8-9H,6-7H2
InChIKeyPURWGZHNRPNILW-UHFFFAOYSA-N
XLogP2.99
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Oxisuran
CID 33770
N-hydroxy-5-(pyridin-2-yl)thiophene-2-carboxamide
CID 10242569
5-(2-Pyridyl)thiophene-2-carboxamide
CID 2778719
4-Dimethylamino-1-(2-oxo-2-thiophen-2-yl-ethyl)-pyridinium
CID 24746845
Pyridine-2-carboxylic acid N'-(thiophene-2-carbonyl)-hydrazide
CID 793915
2,2,2-Trifluoro-1-[5-(2-pyridinyl)-2-thienyl]ethanone
CID 44541233
N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 668938
(E)-1-Pyridin-2-yl-3-thiophen-2-yl-propenone
CID 6244095
N'-(2-thienylmethylene)-2-pyridinecarbohydrazide
CID 5335261
2-(5-(5-Amino-pyrid-2-yl)-thieno-2-yl)-2-oxoethyl Ethyl Trithiocarbonate
CID 24893969
N-(3-(2-oxo-2-(pyridin-2-yl)acetyl)phenyl)-2-(thiophen-2-yl)acetamide
CID 49857906
2-(1-Oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 2342471

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione (CID 56840608) is 1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)c1cccs1)c1ccccn1.
What is the InChIKey of 1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is PURWGZHNRPNILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-11(10-4-1-2-8-14-10)6-7-12(16)13-5-3-9-17-13/h1-5,8-9H,6-7H2.
What are the key properties of 1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione?
1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 245.30 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 56840608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).