ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate

C16H18N2O2S — CID 71594267

IUPACethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1S(C)(C)C#N
InChIInChI=1S/C16H18N2O2S/c1-5-20-16(19)13-9-18-14-7-6-11(2)8-12(14)15(13)21(3,4)10-17/h6-9H,5H2,1-4H3
InChIKeyUEAIWRZRUCQHCU-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.62
Rot. Bonds3

About ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate

ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate (PubChem CID 71594267) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate
PubChem CID71594267
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Nameethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1S(C)(C)C#N
InChIInChI=1S/C16H18N2O2S/c1-5-20-16(19)13-9-18-14-7-6-11(2)8-12(14)15(13)21(3,4)10-17/h6-9H,5H2,1-4H3
InChIKeyUEAIWRZRUCQHCU-UHFFFAOYSA-N
XLogP3.62
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-methoxycarbonylanilino)-6-methylquinoline-3-carboxylate
CID 1180834
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-methylquinoline-3-carboxylate
CID 133410698
diethyl 4-aminoquinoline-3,6-dicarboxylate
CID 17028175
ethyl 4-chloro-6-(dimethylamino)quinoline-3-carboxylate
CID 43617132
ethyl 4-chloro-6-propylquinoline-3-carboxylate
CID 30058351
ethyl 6-chloro-4-propan-2-ylquinoline-3-carboxylate
CID 169258410
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747
ethyl 4-[(4-methoxyoxan-4-yl)methylamino]-6-methylquinoline-3-carboxylate
CID 133400044
ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate
CID 57385804
ethyl 4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]-6-methylquinoline-3-carboxylate
CID 133399113
ethyl 4-amino-6-propylquinoline-3-carboxylate
CID 55044912
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate (CID 71594267) is ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C)cc2c1S(C)(C)C#N.
What is the InChIKey of ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate?
The InChIKey is UEAIWRZRUCQHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-5-20-16(19)13-9-18-14-7-6-11(2)8-12(14)15(13)21(3,4)10-17/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate?
ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 71594267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).