(4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone

C20H20O2S — CID 134155966

IUPAC(4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone
SMILESCOc1ccc(C(=O)c2c(CC(C)C)sc3ccccc23)cc1
InChIInChI=1S/C20H20O2S/c1-13(2)12-18-19(16-6-4-5-7-17(16)23-18)20(21)14-8-10-15(22-3)11-9-14/h4-11,13H,12H2,1-3H3
InChIKeyNUKDGSLJWZKBDN-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.34
Rot. Bonds5

About (4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone

(4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone (PubChem CID 134155966) has the molecular formula C20H20O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is (4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone
PubChem CID134155966
Molecular FormulaC20H20O2S
Molecular Weight324.45 g/mol
Exact Mass324.12
IUPAC Name(4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone
SMILESCOc1ccc(C(=O)c2c(CC(C)C)sc3ccccc23)cc1
InChIInChI=1S/C20H20O2S/c1-13(2)12-18-19(16-6-4-5-7-17(16)23-18)20(21)14-8-10-15(22-3)11-9-14/h4-11,13H,12H2,1-3H3
InChIKeyNUKDGSLJWZKBDN-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone (CID 134155966) is (4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone is COc1ccc(C(=O)c2c(CC(C)C)sc3ccccc23)cc1.
What is the InChIKey of (4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is NUKDGSLJWZKBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S/c1-13(2)12-18-19(16-6-4-5-7-17(16)23-18)20(21)14-8-10-15(22-3)11-9-14/h4-11,13H,12H2,1-3H3.
What are the key properties of (4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone?
(4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 324.45 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[2-(2-methylpropyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 134155966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).