4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide

C35H42N2O2S — CID 69292574

About 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide

4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide (PubChem CID 69292574) has the molecular formula C35H42N2O2S and a molecular weight of 554.80 g/mol. Its IUPAC name is 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide
• PubChem CID: 69292574
• Molecular Formula: C35H42N2O2S
• Molecular Weight: 554.80 g/mol
• Exact Mass: 554.30
• IUPAC Name: 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccc(C#CC(O)c2cc(SCc3ccc(N(C)C)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C35H42N2O2S/c1-8-36-33(39)26-14-9-24(10-15-26)13-18-30(38)27-21-29-32(35(4,5)20-19-34(29,2)3)31(22-27)40-23-25-11-16-28(17-12-25)37(6)7/h9-12,14-17,21-22,30,38H,8,19-20,23H2,1-7H3,(H,36,39)
• InChIKey: WNITZBQMABTKBV-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.80
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide?

The IUPAC name of 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide (CID 69292574) is 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide.

What is the SMILES notation for 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide?

The canonical SMILES for 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide is CCNC(=O)c1ccc(C#CC(O)c2cc(SCc3ccc(N(C)C)cc3)c3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide?

The InChIKey is WNITZBQMABTKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O2S/c1-8-36-33(39)26-14-9-24(10-15-26)13-18-30(38)27-21-29-32(35(4,5)20-19-34(29,2)3)31(22-27)40-23-25-11-16-28(17-12-25)37(6)7/h9-12,14-17,21-22,30,38H,8,19-20,23H2,1-7H3,(H,36,39).

What are the key properties of 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide?

4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide has a molecular weight of 554.80 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-ethylbenzamide is sourced from PubChem (CID 69292574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).