N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide

C18H23NO2S — CID 2297293

IUPACN-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCCSC(C)(C)C)ccc2ccccc12
InChIInChI=1S/C18H23NO2S/c1-18(2,3)22-12-11-19-17(20)15-10-9-13-7-5-6-8-14(13)16(15)21-4/h5-10H,11-12H2,1-4H3,(H,19,20)
InChIKeyPKDGHHYEMUZBGN-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.11
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide

N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide (PubChem CID 2297293) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide
PubChem CID2297293
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC NameN-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NCCSC(C)(C)C)ccc2ccccc12
InChIInChI=1S/C18H23NO2S/c1-18(2,3)22-12-11-19-17(20)15-10-9-13-7-5-6-8-14(13)16(15)21-4/h5-10H,11-12H2,1-4H3,(H,19,20)
InChIKeyPKDGHHYEMUZBGN-UHFFFAOYSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide (CID 2297293) is N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NCCSC(C)(C)C)ccc2ccccc12.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide?
The InChIKey is PKDGHHYEMUZBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-18(2,3)22-12-11-19-17(20)15-10-9-13-7-5-6-8-14(13)16(15)21-4/h5-10H,11-12H2,1-4H3,(H,19,20).
What are the key properties of N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide?
N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide has a molecular weight of 317.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-1-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 2297293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).