ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate

C20H26N2O5S — CID 165145542

IUPACditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(=O)n(C(=O)OC(C)(C)C)c3ccsc23)C1
InChIInChI=1S/C20H26N2O5S/c1-19(2,3)26-17(24)21-9-7-12-13(11-21)16(23)22(14-8-10-28-15(12)14)18(25)27-20(4,5)6/h8,10H,7,9,11H2,1-6H3
InChIKeyRCMPIDMROZQNLP-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.14
Rot. Bonds

About ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate

ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate (PubChem CID 165145542) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate
PubChem CID165145542
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Nameditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(=O)n(C(=O)OC(C)(C)C)c3ccsc23)C1
InChIInChI=1S/C20H26N2O5S/c1-19(2,3)26-17(24)21-9-7-12-13(11-21)16(23)22(14-8-10-28-15(12)14)18(25)27-20(4,5)6/h8,10H,7,9,11H2,1-6H3
InChIKeyRCMPIDMROZQNLP-UHFFFAOYSA-N
XLogP4.14
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate?
The IUPAC name of ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate (CID 165145542) is ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate?
The canonical SMILES for ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate is CC(C)(C)OC(=O)N1CCc2c(c(=O)n(C(=O)OC(C)(C)C)c3ccsc23)C1.
What is the InChIKey of ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate?
The InChIKey is RCMPIDMROZQNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-19(2,3)26-17(24)21-9-7-12-13(11-21)16(23)22(14-8-10-28-15(12)14)18(25)27-20(4,5)6/h8,10H,7,9,11H2,1-6H3.
What are the key properties of ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate?
ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate has a molecular weight of 406.50 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-oxo-8,9-dihydro-6H-thieno[3,2-c][2,7]naphthyridine-4,7-dicarboxylate is sourced from PubChem (CID 165145542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).