S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate

C13H19NOS2 — CID 142686708

IUPACS-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate
SMILESCCCCCSC(=O)N1CCc2ccsc2C1
InChIInChI=1S/C13H19NOS2/c1-2-3-4-8-17-13(15)14-7-5-11-6-9-16-12(11)10-14/h6,9H,2-5,7-8,10H2,1H3
InChIKeyWUSFWEUZVNWCDM-UHFFFAOYSA-N
MW269.43 g/mol
LogP4.15
Rot. Bonds4

About S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate

S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate (PubChem CID 142686708) has the molecular formula C13H19NOS2 and a molecular weight of 269.43 g/mol. Its IUPAC name is S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate.

Molecular Properties

Compound NameS-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate
PubChem CID142686708
Molecular FormulaC13H19NOS2
Molecular Weight269.43 g/mol
Exact Mass269.09
IUPAC NameS-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate
SMILESCCCCCSC(=O)N1CCc2ccsc2C1
InChIInChI=1S/C13H19NOS2/c1-2-3-4-8-17-13(15)14-7-5-11-6-9-16-12(11)10-14/h6,9H,2-5,7-8,10H2,1H3
InChIKeyWUSFWEUZVNWCDM-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate?
The IUPAC name of S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate (CID 142686708) is S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate.
What is the SMILES notation for S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate?
The canonical SMILES for S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate is CCCCCSC(=O)N1CCc2ccsc2C1.
What is the InChIKey of S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate?
The InChIKey is WUSFWEUZVNWCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-2-3-4-8-17-13(15)14-7-5-11-6-9-16-12(11)10-14/h6,9H,2-5,7-8,10H2,1H3.
What are the key properties of S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate?
S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate has a molecular weight of 269.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate is sourced from PubChem (CID 142686708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).