ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate

C29H21N3O5S — CID 3303749

IUPACethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)C3c4ccccc4Oc4ccccc43)scc12
InChIInChI=1S/C29H21N3O5S/c1-2-36-29(35)25-20-16-38-27(24(20)28(34)32(31-25)17-10-4-3-5-11-17)30-26(33)23-18-12-6-8-14-21(18)37-22-15-9-7-13-19(22)23/h3-16,23H,2H2,1H3,(H,30,33)
InChIKeyFRCHMFHZHHSNNB-UHFFFAOYSA-N
MW523.57 g/mol
LogP5.50
Rot. Bonds5

About ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate

ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3303749) has the molecular formula C29H21N3O5S and a molecular weight of 523.57 g/mol. Its IUPAC name is ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3303749
Molecular FormulaC29H21N3O5S
Molecular Weight523.57 g/mol
Exact Mass523.12
IUPAC Nameethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)C3c4ccccc4Oc4ccccc43)scc12
InChIInChI=1S/C29H21N3O5S/c1-2-36-29(35)25-20-16-38-27(24(20)28(34)32(31-25)17-10-4-3-5-11-17)30-26(33)23-18-12-6-8-14-21(18)37-22-15-9-7-13-19(22)23/h3-16,23H,2H2,1H3,(H,30,33)
InChIKeyFRCHMFHZHHSNNB-UHFFFAOYSA-N
XLogP5.50
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate (CID 3303749) is ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)C3c4ccccc4Oc4ccccc43)scc12.
What is the InChIKey of ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is FRCHMFHZHHSNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O5S/c1-2-36-29(35)25-20-16-38-27(24(20)28(34)32(31-25)17-10-4-3-5-11-17)30-26(33)23-18-12-6-8-14-21(18)37-22-15-9-7-13-19(22)23/h3-16,23H,2H2,1H3,(H,30,33).
What are the key properties of ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 523.57 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-phenyl-5-(9H-xanthene-9-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3303749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).