S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate

C16H16N2O2S — CID 19357149

IUPACS-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate
SMILESCOc1nc2c(cc1NC(=O)Sc1ccccc1)CCC2
InChIInChI=1S/C16H16N2O2S/c1-20-15-14(10-11-6-5-9-13(11)17-15)18-16(19)21-12-7-3-2-4-8-12/h2-4,7-8,10H,5-6,9H2,1H3,(H,18,19)
InChIKeyWPNINCADZKJKRN-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.90
Rot. Bonds3

About S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate

S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate (PubChem CID 19357149) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate.

Molecular Properties

Compound NameS-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate
PubChem CID19357149
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameS-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate
SMILESCOc1nc2c(cc1NC(=O)Sc1ccccc1)CCC2
InChIInChI=1S/C16H16N2O2S/c1-20-15-14(10-11-6-5-9-13(11)17-15)18-16(19)21-12-7-3-2-4-8-12/h2-4,7-8,10H,5-6,9H2,1H3,(H,18,19)
InChIKeyWPNINCADZKJKRN-UHFFFAOYSA-N
XLogP3.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate?
The IUPAC name of S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate (CID 19357149) is S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate.
What is the SMILES notation for S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate?
The canonical SMILES for S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate is COc1nc2c(cc1NC(=O)Sc1ccccc1)CCC2.
What is the InChIKey of S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate?
The InChIKey is WPNINCADZKJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-20-15-14(10-11-6-5-9-13(11)17-15)18-16(19)21-12-7-3-2-4-8-12/h2-4,7-8,10H,5-6,9H2,1H3,(H,18,19).
What are the key properties of S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate?
S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate has a molecular weight of 300.38 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate is sourced from PubChem (CID 19357149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).