ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate

C20H19NO3S — CID 132962009

IUPACethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(C)cc2c(Sc2ccc(OC)cc2)n1
InChIInChI=1S/C20H19NO3S/c1-4-24-20(22)18-12-14-6-5-13(2)11-17(14)19(21-18)25-16-9-7-15(23-3)8-10-16/h5-12H,4H2,1-3H3
InChIKeyNUNPTYSFCLZJTN-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.88
Rot. Bonds5

About ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate

ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate (PubChem CID 132962009) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate
PubChem CID132962009
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Nameethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(C)cc2c(Sc2ccc(OC)cc2)n1
InChIInChI=1S/C20H19NO3S/c1-4-24-20(22)18-12-14-6-5-13(2)11-17(14)19(21-18)25-16-9-7-15(23-3)8-10-16/h5-12H,4H2,1-3H3
InChIKeyNUNPTYSFCLZJTN-UHFFFAOYSA-N
XLogP4.88
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-methoxy-1-phenylsulfanylisoquinoline-3-carboxylate
CID 132962008
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
diethyl 4-(3-methoxyphenyl)sulfanylpyridine-2,6-dicarboxylate
CID 2746946
ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
CID 91879101
ethyl 2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 115422524
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
diethyl 7-methylnaphthalene-1,3-dicarboxylate
CID 11323625
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 6-methoxy-4-naphthalen-2-ylquinoline-2-carboxylate
CID 132534382
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate
CID 155092531
ethyl 6-methoxyquinoxaline-2-carboxylate
CID 22917221

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate (CID 132962009) is ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate is CCOC(=O)c1cc2ccc(C)cc2c(Sc2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate?
The InChIKey is NUNPTYSFCLZJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-4-24-20(22)18-12-14-6-5-13(2)11-17(14)19(21-18)25-16-9-7-15(23-3)8-10-16/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate?
ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)sulfanyl-7-methylisoquinoline-3-carboxylate is sourced from PubChem (CID 132962009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).