2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol

C30H35NO2S — CID 66689765

IUPAC2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
SMILESCc1ccsc1CN(CCO)Cc1ccc2cc(OCCCCCc3ccccc3)ccc2c1
InChIInChI=1S/C30H35NO2S/c1-24-15-19-34-30(24)23-31(16-17-32)22-26-11-12-28-21-29(14-13-27(28)20-26)33-18-7-3-6-10-25-8-4-2-5-9-25/h2,4-5,8-9,11-15,19-21,32H,3,6-7,10,16-18,22-23H2,1H3
InChIKeyNFPRXUHQLOLEQR-UHFFFAOYSA-N
MW473.68 g/mol
LogP7.00
Rot. Bonds13

About 2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol

2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol (PubChem CID 66689765) has the molecular formula C30H35NO2S and a molecular weight of 473.68 g/mol. Its IUPAC name is 2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
PubChem CID66689765
Molecular FormulaC30H35NO2S
Molecular Weight473.68 g/mol
Exact Mass473.24
IUPAC Name2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
SMILESCc1ccsc1CN(CCO)Cc1ccc2cc(OCCCCCc3ccccc3)ccc2c1
InChIInChI=1S/C30H35NO2S/c1-24-15-19-34-30(24)23-31(16-17-32)22-26-11-12-28-21-29(14-13-27(28)20-26)33-18-7-3-6-10-25-8-4-2-5-9-25/h2,4-5,8-9,11-15,19-21,32H,3,6-7,10,16-18,22-23H2,1H3
InChIKeyNFPRXUHQLOLEQR-UHFFFAOYSA-N
XLogP7.00
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol?
The IUPAC name of 2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol (CID 66689765) is 2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol is Cc1ccsc1CN(CCO)Cc1ccc2cc(OCCCCCc3ccccc3)ccc2c1.
What is the InChIKey of 2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol?
The InChIKey is NFPRXUHQLOLEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2S/c1-24-15-19-34-30(24)23-31(16-17-32)22-26-11-12-28-21-29(14-13-27(28)20-26)33-18-7-3-6-10-25-8-4-2-5-9-25/h2,4-5,8-9,11-15,19-21,32H,3,6-7,10,16-18,22-23H2,1H3.
What are the key properties of 2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol?
2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol has a molecular weight of 473.68 g/mol, XLogP of 7.00, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophen-2-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol is sourced from PubChem (CID 66689765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).