2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid

C26H28N2O5S — CID 6622479

IUPAC2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid
SMILESCOc1ccc(CCNC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1OC
InChIInChI=1S/C26H28N2O5S/c1-32-22-10-7-16(13-23(22)33-2)11-12-27-26(31)17-8-9-19-21(14-17)28-20-6-4-3-5-18(20)25(19)34-15-24(29)30/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyNPKUIYLRQJUXHI-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.28
Rot. Bonds9

About 2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid

2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid (PubChem CID 6622479) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid
PubChem CID6622479
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid
SMILESCOc1ccc(CCNC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1OC
InChIInChI=1S/C26H28N2O5S/c1-32-22-10-7-16(13-23(22)33-2)11-12-27-26(31)17-8-9-19-21(14-17)28-20-6-4-3-5-18(20)25(19)34-15-24(29)30/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyNPKUIYLRQJUXHI-UHFFFAOYSA-N
XLogP4.28
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid (CID 6622479) is 2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid is COc1ccc(CCNC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1OC.
What is the InChIKey of 2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
The InChIKey is NPKUIYLRQJUXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-32-22-10-7-16(13-23(22)33-2)11-12-27-26(31)17-8-9-19-21(14-17)28-20-6-4-3-5-18(20)25(19)34-15-24(29)30/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid has a molecular weight of 480.59 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid is sourced from PubChem (CID 6622479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).