[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C30H28N2O5S — CID 3998265

IUPAC[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC(C)C2
InChIInChI=1S/C30H28N2O5S/c1-3-36-30(35)28-24(16-25(38-28)19-9-5-4-6-10-19)32-26(33)17-37-29(34)27-20-11-7-8-12-22(20)31-23-14-13-18(2)15-21(23)27/h4-12,16,18H,3,13-15,17H2,1-2H3,(H,32,33)
InChIKeyVVDZFSXNNAMHFL-UHFFFAOYSA-N
MW528.63 g/mol
LogP6.06
Rot. Bonds7

About [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 3998265) has the molecular formula C30H28N2O5S and a molecular weight of 528.63 g/mol. Its IUPAC name is [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID3998265
Molecular FormulaC30H28N2O5S
Molecular Weight528.63 g/mol
Exact Mass528.17
IUPAC Name[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC(C)C2
InChIInChI=1S/C30H28N2O5S/c1-3-36-30(35)28-24(16-25(38-28)19-9-5-4-6-10-19)32-26(33)17-37-29(34)27-20-11-7-8-12-22(20)31-23-14-13-18(2)15-21(23)27/h4-12,16,18H,3,13-15,17H2,1-2H3,(H,32,33)
InChIKeyVVDZFSXNNAMHFL-UHFFFAOYSA-N
XLogP6.06
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 3998265) is [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC(C)C2.
What is the InChIKey of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is VVDZFSXNNAMHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5S/c1-3-36-30(35)28-24(16-25(38-28)19-9-5-4-6-10-19)32-26(33)17-37-29(34)27-20-11-7-8-12-22(20)31-23-14-13-18(2)15-21(23)27/h4-12,16,18H,3,13-15,17H2,1-2H3,(H,32,33).
What are the key properties of [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 3998265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).