4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione

C19H14ClNO2S — CID 587047

IUPAC4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1cccnc1)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNO2S/c20-15-7-5-13(6-8-15)17(22)11-16(18-4-2-10-24-18)19(23)14-3-1-9-21-12-14/h1-10,12,16H,11H2
InChIKeyREYXUZPEDDIYDH-UHFFFAOYSA-N
MW355.85 g/mol
LogP5.04
Rot. Bonds6

About 4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione

4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione (PubChem CID 587047) has the molecular formula C19H14ClNO2S and a molecular weight of 355.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione
PubChem CID587047
Molecular FormulaC19H14ClNO2S
Molecular Weight355.85 g/mol
Exact Mass355.04
IUPAC Name4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1cccnc1)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNO2S/c20-15-7-5-13(6-8-15)17(22)11-16(18-4-2-10-24-18)19(23)14-3-1-9-21-12-14/h1-10,12,16H,11H2
InChIKeyREYXUZPEDDIYDH-UHFFFAOYSA-N
XLogP5.04
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.85
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione (CID 587047) is 4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione is O=C(CC(C(=O)c1cccnc1)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione?
The InChIKey is REYXUZPEDDIYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO2S/c20-15-7-5-13(6-8-15)17(22)11-16(18-4-2-10-24-18)19(23)14-3-1-9-21-12-14/h1-10,12,16H,11H2.
What are the key properties of 4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione?
4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione has a molecular weight of 355.85 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-pyridin-3-yl-2-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 587047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).