ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate

C20H14FN3O4S2 — CID 16818511

IUPACethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3cccs3)scc12
InChIInChI=1S/C20H14FN3O4S2/c1-2-28-20(27)16-11-10-30-18(22-17(25)14-8-5-9-29-14)15(11)19(26)24(23-16)13-7-4-3-6-12(13)21/h3-10H,2H2,1H3,(H,22,25)
InChIKeyNUZALIGEMBPCIZ-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.08
Rot. Bonds5

About ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818511) has the molecular formula C20H14FN3O4S2 and a molecular weight of 443.48 g/mol. Its IUPAC name is ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818511
Molecular FormulaC20H14FN3O4S2
Molecular Weight443.48 g/mol
Exact Mass443.04
IUPAC Nameethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3cccs3)scc12
InChIInChI=1S/C20H14FN3O4S2/c1-2-28-20(27)16-11-10-30-18(22-17(25)14-8-5-9-29-14)15(11)19(26)24(23-16)13-7-4-3-6-12(13)21/h3-10H,2H2,1H3,(H,22,25)
InChIKeyNUZALIGEMBPCIZ-UHFFFAOYSA-N
XLogP4.08
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate (CID 16818511) is ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3cccs3)scc12.
What is the InChIKey of ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is NUZALIGEMBPCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4S2/c1-2-28-20(27)16-11-10-30-18(22-17(25)14-8-5-9-29-14)15(11)19(26)24(23-16)13-7-4-3-6-12(13)21/h3-10H,2H2,1H3,(H,22,25).
What are the key properties of ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorophenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).