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

C19H18FN3O4S — CID 5101629

IUPACethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C19H18FN3O4S/c1-3-5-14(24)21-17-15-13(10-28-17)16(19(26)27-4-2)22-23(18(15)25)12-8-6-11(20)7-9-12/h6-10H,3-5H2,1-2H3,(H,21,24)
InChIKeyHJSZORRCVRSABB-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.50
Rot. Bonds6

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

ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 5101629) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID5101629
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Nameethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C19H18FN3O4S/c1-3-5-14(24)21-17-15-13(10-28-17)16(19(26)27-4-2)22-23(18(15)25)12-8-6-11(20)7-9-12/h6-10H,3-5H2,1-2H3,(H,21,24)
InChIKeyHJSZORRCVRSABB-UHFFFAOYSA-N
XLogP3.50
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 5101629) is ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(F)cc3)c(=O)c12.
What is the InChIKey of ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is HJSZORRCVRSABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-3-5-14(24)21-17-15-13(10-28-17)16(19(26)27-4-2)22-23(18(15)25)12-8-6-11(20)7-9-12/h6-10H,3-5H2,1-2H3,(H,21,24).
What are the key properties of ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 5101629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).