ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate

C14H17N3O2S — CID 911934

IUPACethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate
SMILESCCOC(=O)c1c2c([nH]c(=S)c1C#N)CCN(CC)C2
InChIInChI=1S/C14H17N3O2S/c1-3-17-6-5-11-10(8-17)12(14(18)19-4-2)9(7-15)13(20)16-11/h3-6,8H2,1-2H3,(H,16,20)
InChIKeyYXKRHWXRQWOGIK-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.17
Rot. Bonds3

About ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate

ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate (PubChem CID 911934) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate
PubChem CID911934
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Nameethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate
SMILESCCOC(=O)c1c2c([nH]c(=S)c1C#N)CCN(CC)C2
InChIInChI=1S/C14H17N3O2S/c1-3-17-6-5-11-10(8-17)12(14(18)19-4-2)9(7-15)13(20)16-11/h3-6,8H2,1-2H3,(H,16,20)
InChIKeyYXKRHWXRQWOGIK-UHFFFAOYSA-N
XLogP2.17
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-cyano-4-methyl-6-sulfanylidene-1H-pyridine-2-carboxylate
CID 825243
ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate
CID 70354583
ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate
CID 70354883
ethyl 2-(cyclopentanecarbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950054
ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
CID 176980515
ethyl 2-amino-6-(cyanomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098093
ethyl 6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118462286
diethyl 2-cyano-6-pyrrolidin-1-ylazulene-1,3-dicarboxylate
CID 25221964
2-ethyl-6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335330
ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate
CID 53114075
ethyl 6-cyano-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 131014077
ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate
CID 171367362

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate (CID 911934) is ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate is CCOC(=O)c1c2c([nH]c(=S)c1C#N)CCN(CC)C2.
What is the InChIKey of ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate?
The InChIKey is YXKRHWXRQWOGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-17-6-5-11-10(8-17)12(14(18)19-4-2)9(7-15)13(20)16-11/h3-6,8H2,1-2H3,(H,16,20).
What are the key properties of ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate?
ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate has a molecular weight of 291.38 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate is sourced from PubChem (CID 911934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).