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

C25H24N2O5S — CID 24789603

IUPAC2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3
InChIInChI=1S/C25H24N2O5S/c1-2-32-25(31)18-8-4-6-10-20(18)27-24(30)15-11-12-17-21(13-15)26-19-9-5-3-7-16(19)23(17)33-14-22(28)29/h4,6,8,10-13H,2-3,5,7,9,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyKFUYHKWGQLWPHE-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.72
Rot. Bonds7

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

2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid (PubChem CID 24789603) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid
PubChem CID24789603
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3
InChIInChI=1S/C25H24N2O5S/c1-2-32-25(31)18-8-4-6-10-20(18)27-24(30)15-11-12-17-21(13-15)26-19-9-5-3-7-16(19)23(17)33-14-22(28)29/h4,6,8,10-13H,2-3,5,7,9,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyKFUYHKWGQLWPHE-UHFFFAOYSA-N
XLogP4.72
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid (CID 24789603) is 2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid is CCOC(=O)c1ccccc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3.
What is the InChIKey of 2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
The InChIKey is KFUYHKWGQLWPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-2-32-25(31)18-8-4-6-10-20(18)27-24(30)15-11-12-17-21(13-15)26-19-9-5-3-7-16(19)23(17)33-14-22(28)29/h4,6,8,10-13H,2-3,5,7,9,14H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid?
2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid has a molecular weight of 464.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-ethoxycarbonylphenyl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl]sulfanyl]acetic acid is sourced from PubChem (CID 24789603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).