ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate

C25H19N3O2S — CID 6406848

IUPACethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1-n1cccc1
InChIInChI=1S/C25H19N3O2S/c1-2-30-25(29)23-22(28-15-9-10-16-28)20-19(17-11-5-3-6-12-17)21(26-27-24(20)31-23)18-13-7-4-8-14-18/h3-16H,2H2,1H3
InChIKeyOSGOXTRFUVOGML-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.99
Rot. Bonds5

About ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate

ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate (PubChem CID 6406848) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate
PubChem CID6406848
Molecular FormulaC25H19N3O2S
Molecular Weight425.51 g/mol
Exact Mass425.12
IUPAC Nameethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1-n1cccc1
InChIInChI=1S/C25H19N3O2S/c1-2-30-25(29)23-22(28-15-9-10-16-28)20-19(17-11-5-3-6-12-17)21(26-27-24(20)31-23)18-13-7-4-8-14-18/h3-16H,2H2,1H3
InChIKeyOSGOXTRFUVOGML-UHFFFAOYSA-N
XLogP5.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate
CID 10621778
ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate
CID 101110525
ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 981016
ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 146183998
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide
CID 18322831
ethyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate
CID 11483776
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate (CID 6406848) is ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate is CCOC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1-n1cccc1.
What is the InChIKey of ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate?
The InChIKey is OSGOXTRFUVOGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S/c1-2-30-25(29)23-22(28-15-9-10-16-28)20-19(17-11-5-3-6-12-17)21(26-27-24(20)31-23)18-13-7-4-8-14-18/h3-16H,2H2,1H3.
What are the key properties of ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate?
ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate is sourced from PubChem (CID 6406848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).