ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate

C16H17NO3S — CID 66801705

IUPACethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate
SMILESC=CCSc1c(C(=O)OCC)cnc2c(OC)cccc12
InChIInChI=1S/C16H17NO3S/c1-4-9-21-15-11-7-6-8-13(19-3)14(11)17-10-12(15)16(18)20-5-2/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyAFXWOCPTLUUEQP-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.70
Rot. Bonds6

About ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate

ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate (PubChem CID 66801705) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate
PubChem CID66801705
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Nameethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate
SMILESC=CCSc1c(C(=O)OCC)cnc2c(OC)cccc12
InChIInChI=1S/C16H17NO3S/c1-4-9-21-15-11-7-6-8-13(19-3)14(11)17-10-12(15)16(18)20-5-2/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyAFXWOCPTLUUEQP-UHFFFAOYSA-N
XLogP3.70
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate (CID 66801705) is ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate is C=CCSc1c(C(=O)OCC)cnc2c(OC)cccc12.
What is the InChIKey of ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate?
The InChIKey is AFXWOCPTLUUEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-4-9-21-15-11-7-6-8-13(19-3)14(11)17-10-12(15)16(18)20-5-2/h4,6-8,10H,1,5,9H2,2-3H3.
What are the key properties of ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate?
ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-4-prop-2-enylsulfanylquinoline-3-carboxylate is sourced from PubChem (CID 66801705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).