naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone

C22H18OS — CID 134130813

IUPACnaphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone
SMILESCCCc1sc2ccccc2c1C(=O)c1cccc2ccccc12
InChIInChI=1S/C22H18OS/c1-2-8-20-21(18-12-5-6-14-19(18)24-20)22(23)17-13-7-10-15-9-3-4-11-16(15)17/h3-7,9-14H,2,8H2,1H3
InChIKeyJAAUKJUHYAZVIG-UHFFFAOYSA-N
MW330.45 g/mol
LogP6.24
Rot. Bonds4

About naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone

naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone (PubChem CID 134130813) has the molecular formula C22H18OS and a molecular weight of 330.45 g/mol. Its IUPAC name is naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone
PubChem CID134130813
Molecular FormulaC22H18OS
Molecular Weight330.45 g/mol
Exact Mass330.11
IUPAC Namenaphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone
SMILESCCCc1sc2ccccc2c1C(=O)c1cccc2ccccc12
InChIInChI=1S/C22H18OS/c1-2-8-20-21(18-12-5-6-14-19(18)24-20)22(23)17-13-7-10-15-9-3-4-11-16(15)17/h3-7,9-14H,2,8H2,1H3
InChIKeyJAAUKJUHYAZVIG-UHFFFAOYSA-N
XLogP6.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone?
The IUPAC name of naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone (CID 134130813) is naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone?
The canonical SMILES for naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone is CCCc1sc2ccccc2c1C(=O)c1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone?
The InChIKey is JAAUKJUHYAZVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18OS/c1-2-8-20-21(18-12-5-6-14-19(18)24-20)22(23)17-13-7-10-15-9-3-4-11-16(15)17/h3-7,9-14H,2,8H2,1H3.
What are the key properties of naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone?
naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone has a molecular weight of 330.45 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-(2-propyl-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 134130813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).