[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C21H24N2O5S — CID 4305614

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc2nc3c(c(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)c2c1)CCCC3
InChIInChI=1S/C21H24N2O5S/c1-13-6-7-18-16(10-13)20(15-4-2-3-5-17(15)23-18)21(25)28-11-19(24)22-14-8-9-29(26,27)12-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,22,24)
InChIKeyLTYUDJKUYVVOQI-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.88
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 4305614) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID4305614
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc2nc3c(c(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)c2c1)CCCC3
InChIInChI=1S/C21H24N2O5S/c1-13-6-7-18-16(10-13)20(15-4-2-3-5-17(15)23-18)21(25)28-11-19(24)22-14-8-9-29(26,27)12-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,22,24)
InChIKeyLTYUDJKUYVVOQI-UHFFFAOYSA-N
XLogP1.88
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 4305614) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is Cc1ccc2nc3c(c(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)c2c1)CCCC3.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is LTYUDJKUYVVOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13-6-7-18-16(10-13)20(15-4-2-3-5-17(15)23-18)21(25)28-11-19(24)22-14-8-9-29(26,27)12-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,22,24).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 4305614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).