N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide

C20H28N2OS3 — CID 67745725

IUPACN-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide
SMILESCCCCCCC(C(=O)Nc1c(SC)cc(C)nc1SC)c1cccs1
InChIInChI=1S/C20H28N2OS3/c1-5-6-7-8-10-15(16-11-9-12-26-16)19(23)22-18-17(24-3)13-14(2)21-20(18)25-4/h9,11-13,15H,5-8,10H2,1-4H3,(H,22,23)
InChIKeyWTUJROXQFMKRDF-UHFFFAOYSA-N
MW408.66 g/mol
LogP6.59
Rot. Bonds10

About N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide

N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide (PubChem CID 67745725) has the molecular formula C20H28N2OS3 and a molecular weight of 408.66 g/mol. Its IUPAC name is N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide.

Molecular Properties

Compound NameN-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide
PubChem CID67745725
Molecular FormulaC20H28N2OS3
Molecular Weight408.66 g/mol
Exact Mass408.14
IUPAC NameN-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide
SMILESCCCCCCC(C(=O)Nc1c(SC)cc(C)nc1SC)c1cccs1
InChIInChI=1S/C20H28N2OS3/c1-5-6-7-8-10-15(16-11-9-12-26-16)19(23)22-18-17(24-3)13-14(2)21-20(18)25-4/h9,11-13,15H,5-8,10H2,1-4H3,(H,22,23)
InChIKeyWTUJROXQFMKRDF-UHFFFAOYSA-N
XLogP6.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide?
The IUPAC name of N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide (CID 67745725) is N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide.
What is the SMILES notation for N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide?
The canonical SMILES for N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide is CCCCCCC(C(=O)Nc1c(SC)cc(C)nc1SC)c1cccs1.
What is the InChIKey of N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide?
The InChIKey is WTUJROXQFMKRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS3/c1-5-6-7-8-10-15(16-11-9-12-26-16)19(23)22-18-17(24-3)13-14(2)21-20(18)25-4/h9,11-13,15H,5-8,10H2,1-4H3,(H,22,23).
What are the key properties of N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide?
N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide has a molecular weight of 408.66 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide is sourced from PubChem (CID 67745725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).