ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C26H24FN3O4S — CID 16818428

IUPACethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccc(C(C)(C)C)cc3)scc12
InChIInChI=1S/C26H24FN3O4S/c1-5-34-25(33)21-17-14-35-23(28-22(31)15-10-12-16(13-11-15)26(2,3)4)20(17)24(32)30(29-21)19-9-7-6-8-18(19)27/h6-14H,5H2,1-4H3,(H,28,31)
InChIKeyJHPYXTITTDQZTD-UHFFFAOYSA-N
MW493.56 g/mol
LogP5.31
Rot. Bonds5

About ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818428) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818428
Molecular FormulaC26H24FN3O4S
Molecular Weight493.56 g/mol
Exact Mass493.15
IUPAC Nameethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccc(C(C)(C)C)cc3)scc12
InChIInChI=1S/C26H24FN3O4S/c1-5-34-25(33)21-17-14-35-23(28-22(31)15-10-12-16(13-11-15)26(2,3)4)20(17)24(32)30(29-21)19-9-7-6-8-18(19)27/h6-14H,5H2,1-4H3,(H,28,31)
InChIKeyJHPYXTITTDQZTD-UHFFFAOYSA-N
XLogP5.31
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818428) is ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3ccc(C(C)(C)C)cc3)scc12.
What is the InChIKey of ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is JHPYXTITTDQZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-5-34-25(33)21-17-14-35-23(28-22(31)15-10-12-16(13-11-15)26(2,3)4)20(17)24(32)30(29-21)19-9-7-6-8-18(19)27/h6-14H,5H2,1-4H3,(H,28,31).
What are the key properties of ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).