N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H27NOS2 — CID 20881788

IUPACN-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCSC1CCCCC1)c1csc2c1CCCC2
InChIInChI=1S/C18H27NOS2/c20-18(16-13-22-17-10-5-4-9-15(16)17)19-11-6-12-21-14-7-2-1-3-8-14/h13-14H,1-12H2,(H,19,20)
InChIKeyUXOQNXOEHIVMNZ-UHFFFAOYSA-N
MW337.55 g/mol
LogP4.81
Rot. Bonds6

About N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 20881788) has the molecular formula C18H27NOS2 and a molecular weight of 337.55 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID20881788
Molecular FormulaC18H27NOS2
Molecular Weight337.55 g/mol
Exact Mass337.15
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCSC1CCCCC1)c1csc2c1CCCC2
InChIInChI=1S/C18H27NOS2/c20-18(16-13-22-17-10-5-4-9-15(16)17)19-11-6-12-21-14-7-2-1-3-8-14/h13-14H,1-12H2,(H,19,20)
InChIKeyUXOQNXOEHIVMNZ-UHFFFAOYSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 20881788) is N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCCCSC1CCCCC1)c1csc2c1CCCC2.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UXOQNXOEHIVMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS2/c20-18(16-13-22-17-10-5-4-9-15(16)17)19-11-6-12-21-14-7-2-1-3-8-14/h13-14H,1-12H2,(H,19,20).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 337.55 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 20881788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).