(2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone

C21H16OS — CID 134142321

IUPAC(2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone
SMILESCCc1sc2ccccc2c1C(=O)c1cccc2ccccc12
InChIInChI=1S/C21H16OS/c1-2-18-20(17-11-5-6-13-19(17)23-18)21(22)16-12-7-9-14-8-3-4-10-15(14)16/h3-13H,2H2,1H3
InChIKeyVRVFAVMWSXPEJE-UHFFFAOYSA-N
MW316.43 g/mol
LogP5.85
Rot. Bonds3

About (2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone

(2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone (PubChem CID 134142321) has the molecular formula C21H16OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name(2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone
PubChem CID134142321
Molecular FormulaC21H16OS
Molecular Weight316.43 g/mol
Exact Mass316.09
IUPAC Name(2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone
SMILESCCc1sc2ccccc2c1C(=O)c1cccc2ccccc12
InChIInChI=1S/C21H16OS/c1-2-18-20(17-11-5-6-13-19(17)23-18)21(22)16-12-7-9-14-8-3-4-10-15(14)16/h3-13H,2H2,1H3
InChIKeyVRVFAVMWSXPEJE-UHFFFAOYSA-N
XLogP5.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone?
The IUPAC name of (2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone (CID 134142321) is (2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone.
What is the SMILES notation for (2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone?
The canonical SMILES for (2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone is CCc1sc2ccccc2c1C(=O)c1cccc2ccccc12.
What is the InChIKey of (2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone?
The InChIKey is VRVFAVMWSXPEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16OS/c1-2-18-20(17-11-5-6-13-19(17)23-18)21(22)16-12-7-9-14-8-3-4-10-15(14)16/h3-13H,2H2,1H3.
What are the key properties of (2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone?
(2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone has a molecular weight of 316.43 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1-benzothiophen-3-yl)-naphthalen-1-ylmethanone is sourced from PubChem (CID 134142321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).