ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate

C17H18N2O2S — CID 658834

IUPACethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
SMILESCCOC(=O)c1c2c(c(=S)n(-c3ccccc3)c1N)CCC2
InChIInChI=1S/C17H18N2O2S/c1-2-21-17(20)14-12-9-6-10-13(12)16(22)19(15(14)18)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10,18H2,1H3
InChIKeyMKORWELFCGDNJD-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.45
Rot. Bonds3

About ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate

ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate (PubChem CID 658834) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
PubChem CID658834
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Nameethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
SMILESCCOC(=O)c1c2c(c(=S)n(-c3ccccc3)c1N)CCC2
InChIInChI=1S/C17H18N2O2S/c1-2-21-17(20)14-12-9-6-10-13(12)16(22)19(15(14)18)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10,18H2,1H3
InChIKeyMKORWELFCGDNJD-UHFFFAOYSA-N
XLogP3.45
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate (CID 658834) is ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate is CCOC(=O)c1c2c(c(=S)n(-c3ccccc3)c1N)CCC2.
What is the InChIKey of ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate?
The InChIKey is MKORWELFCGDNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-21-17(20)14-12-9-6-10-13(12)16(22)19(15(14)18)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10,18H2,1H3.
What are the key properties of ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate?
ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-phenyl-1-sulfanylidene-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 658834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).