ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C24H17FN4O4S — CID 121030996

IUPACethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3c[nH]c4ccccc34)scc12
InChIInChI=1S/C24H17FN4O4S/c1-2-33-24(32)20-17-12-34-22(27-21(30)16-11-26-18-9-4-3-8-15(16)18)19(17)23(31)29(28-20)14-7-5-6-13(25)10-14/h3-12,26H,2H2,1H3,(H,27,30)
InChIKeyARRFETJEPNNILF-UHFFFAOYSA-N
MW476.49 g/mol
LogP4.50
Rot. Bonds5

About ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030996) has the molecular formula C24H17FN4O4S and a molecular weight of 476.49 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030996
Molecular FormulaC24H17FN4O4S
Molecular Weight476.49 g/mol
Exact Mass476.10
IUPAC Nameethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3c[nH]c4ccccc34)scc12
InChIInChI=1S/C24H17FN4O4S/c1-2-33-24(32)20-17-12-34-22(27-21(30)16-11-26-18-9-4-3-8-15(16)18)19(17)23(31)29(28-20)14-7-5-6-13(25)10-14/h3-12,26H,2H2,1H3,(H,27,30)
InChIKeyARRFETJEPNNILF-UHFFFAOYSA-N
XLogP4.50
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 121030996) is ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3c[nH]c4ccccc34)scc12.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is ARRFETJEPNNILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O4S/c1-2-33-24(32)20-17-12-34-22(27-21(30)16-11-26-18-9-4-3-8-15(16)18)19(17)23(31)29(28-20)14-7-5-6-13(25)10-14/h3-12,26H,2H2,1H3,(H,27,30).
What are the key properties of ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 476.49 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).