1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone

C23H29NOS — CID 2803525

IUPAC1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone
SMILESCCc1cc2c(cc1C(=O)CSc1ccccn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H29NOS/c1-6-16-13-18-19(23(4,5)11-10-22(18,2)3)14-17(16)20(25)15-26-21-9-7-8-12-24-21/h7-9,12-14H,6,10-11,15H2,1-5H3
InChIKeyWAMRVIYDUIJHLF-UHFFFAOYSA-N
MW367.56 g/mol
LogP5.97
Rot. Bonds5

About 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone

1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone (PubChem CID 2803525) has the molecular formula C23H29NOS and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone
PubChem CID2803525
Molecular FormulaC23H29NOS
Molecular Weight367.56 g/mol
Exact Mass367.20
IUPAC Name1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone
SMILESCCc1cc2c(cc1C(=O)CSc1ccccn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H29NOS/c1-6-16-13-18-19(23(4,5)11-10-22(18,2)3)14-17(16)20(25)15-26-21-9-7-8-12-24-21/h7-9,12-14H,6,10-11,15H2,1-5H3
InChIKeyWAMRVIYDUIJHLF-UHFFFAOYSA-N
XLogP5.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone (CID 2803525) is 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone is CCc1cc2c(cc1C(=O)CSc1ccccn1)C(C)(C)CCC2(C)C.
What is the InChIKey of 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone?
The InChIKey is WAMRVIYDUIJHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NOS/c1-6-16-13-18-19(23(4,5)11-10-22(18,2)3)14-17(16)20(25)15-26-21-9-7-8-12-24-21/h7-9,12-14H,6,10-11,15H2,1-5H3.
What are the key properties of 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone?
1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone has a molecular weight of 367.56 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 2803525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).