4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one

C21H16ClNO2S — CID 135153899

IUPAC4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2ccc(-c3ccncc3)cc2c1-c1ccc(Cl)s1
InChIInChI=1S/C21H16ClNO2S/c1-13(24)2-4-18-21(19-6-7-20(22)26-19)16-12-15(3-5-17(16)25-18)14-8-10-23-11-9-14/h3,5-12H,2,4H2,1H3
InChIKeyPHBWVDZFCIXLEC-UHFFFAOYSA-N
MW381.88 g/mol
LogP6.40
Rot. Bonds5

About 4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one

4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one (PubChem CID 135153899) has the molecular formula C21H16ClNO2S and a molecular weight of 381.88 g/mol. Its IUPAC name is 4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one
PubChem CID135153899
Molecular FormulaC21H16ClNO2S
Molecular Weight381.88 g/mol
Exact Mass381.06
IUPAC Name4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one
SMILESCC(=O)CCc1oc2ccc(-c3ccncc3)cc2c1-c1ccc(Cl)s1
InChIInChI=1S/C21H16ClNO2S/c1-13(24)2-4-18-21(19-6-7-20(22)26-19)16-12-15(3-5-17(16)25-18)14-8-10-23-11-9-14/h3,5-12H,2,4H2,1H3
InChIKeyPHBWVDZFCIXLEC-UHFFFAOYSA-N
XLogP6.40
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.88
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one?
The IUPAC name of 4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one (CID 135153899) is 4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one.
What is the SMILES notation for 4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one?
The canonical SMILES for 4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one is CC(=O)CCc1oc2ccc(-c3ccncc3)cc2c1-c1ccc(Cl)s1.
What is the InChIKey of 4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one?
The InChIKey is PHBWVDZFCIXLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2S/c1-13(24)2-4-18-21(19-6-7-20(22)26-19)16-12-15(3-5-17(16)25-18)14-8-10-23-11-9-14/h3,5-12H,2,4H2,1H3.
What are the key properties of 4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one?
4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one has a molecular weight of 381.88 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chlorothiophen-2-yl)-5-pyridin-4-yl-1-benzofuran-2-yl]butan-2-one is sourced from PubChem (CID 135153899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).