3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C24H27N3O6S — CID 11386186

IUPAC3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1Cc2sc(N)c(C(=O)OC(C)(C)C)c2CC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O6S/c1-5-32-23(31)26-12-17-16(18(19(25)34-17)22(30)33-24(2,3)4)10-13(26)11-27-20(28)14-8-6-7-9-15(14)21(27)29/h6-9,13H,5,10-12,25H2,1-4H3
InChIKeySUCFEBRBKJNZFR-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.46
Rot. Bonds4

About 3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 11386186) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID11386186
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1Cc2sc(N)c(C(=O)OC(C)(C)C)c2CC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O6S/c1-5-32-23(31)26-12-17-16(18(19(25)34-17)22(30)33-24(2,3)4)10-13(26)11-27-20(28)14-8-6-7-9-15(14)21(27)29/h6-9,13H,5,10-12,25H2,1-4H3
InChIKeySUCFEBRBKJNZFR-UHFFFAOYSA-N
XLogP3.46
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 11386186) is 3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1Cc2sc(N)c(C(=O)OC(C)(C)C)c2CC1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is SUCFEBRBKJNZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-5-32-23(31)26-12-17-16(18(19(25)34-17)22(30)33-24(2,3)4)10-13(26)11-27-20(28)14-8-6-7-9-15(14)21(27)29/h6-9,13H,5,10-12,25H2,1-4H3.
What are the key properties of 3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 485.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 11386186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).