methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate

C18H21NO3S — CID 119056769

IUPACmethyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1c2c(nc3ccc(OC)cc13)CCCC2
InChIInChI=1S/C18H21NO3S/c1-21-12-7-8-16-14(11-12)18(23-10-9-17(20)22-2)13-5-3-4-6-15(13)19-16/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyIGSIDKNARRNUCF-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.78
Rot. Bonds5

About methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate

methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate (PubChem CID 119056769) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate
PubChem CID119056769
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namemethyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1c2c(nc3ccc(OC)cc13)CCCC2
InChIInChI=1S/C18H21NO3S/c1-21-12-7-8-16-14(11-12)18(23-10-9-17(20)22-2)13-5-3-4-6-15(13)19-16/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyIGSIDKNARRNUCF-UHFFFAOYSA-N
XLogP3.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate (CID 119056769) is methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate is COC(=O)CCSc1c2c(nc3ccc(OC)cc13)CCCC2.
What is the InChIKey of methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate?
The InChIKey is IGSIDKNARRNUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-21-12-7-8-16-14(11-12)18(23-10-9-17(20)22-2)13-5-3-4-6-15(13)19-16/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate?
methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate has a molecular weight of 331.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]propanoate is sourced from PubChem (CID 119056769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).