ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate

C19H17NO3S — CID 132962008

IUPACethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC)cc2c(Sc2ccccc2)n1
InChIInChI=1S/C19H17NO3S/c1-3-23-19(21)17-11-13-9-10-14(22-2)12-16(13)18(20-17)24-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyFMFCAAWUNWMNHR-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.57
Rot. Bonds5

About ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate

ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate (PubChem CID 132962008) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate
PubChem CID132962008
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Nameethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC)cc2c(Sc2ccccc2)n1
InChIInChI=1S/C19H17NO3S/c1-3-23-19(21)17-11-13-9-10-14(22-2)12-16(13)18(20-17)24-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyFMFCAAWUNWMNHR-UHFFFAOYSA-N
XLogP4.57
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate
CID 132962009
diethyl 4-(3-methoxyphenyl)sulfanylpyridine-2,6-dicarboxylate
CID 2746946
ethyl 6-methoxy-4-naphthalen-2-ylquinoline-2-carboxylate
CID 132534382
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
1-phenylsulfanylisoquinoline-3-carboxylic acid
CID 43343444
ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642673
tetraethyl 6-methoxynaphthalene-1,2,3,4-tetracarboxylate
CID 11733003
ethyl 2-(2,7-dimethoxyanthracen-9-yl)acetate
CID 132539637
ethyl 4-(6-methoxy-2-phenylquinazolin-4-yl)benzoate
CID 101425278
ethyl 2-methoxy-6,11-dioxobenzo[b]acridine-12-carboxylate
CID 15417172
ethyl 6-methoxyquinoxaline-2-carboxylate
CID 22917221
ethyl 4-phenylsulfanylbenzoate
CID 15573904

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate (CID 132962008) is ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate is CCOC(=O)c1cc2ccc(OC)cc2c(Sc2ccccc2)n1.
What is the InChIKey of ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate?
The InChIKey is FMFCAAWUNWMNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-3-23-19(21)17-11-13-9-10-14(22-2)12-16(13)18(20-17)24-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate?
ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate is sourced from PubChem (CID 132962008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).