ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C19H16ClN3O4S — CID 16812343

IUPACethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESC/C=C\C(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C19H16ClN3O4S/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/h3,5-10H,4H2,1-2H3,(H,21,24)/b5-3-
InChIKeyVATYTOFNKOWLQD-HYXAFXHYSA-N
MW417.87 g/mol
LogP3.79
Rot. Bonds5

About ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16812343) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16812343
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Nameethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESC/C=C\C(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C19H16ClN3O4S/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/h3,5-10H,4H2,1-2H3,(H,21,24)/b5-3-
InChIKeyVATYTOFNKOWLQD-HYXAFXHYSA-N
XLogP3.79
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16812343) is ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is C/C=C\C(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is VATYTOFNKOWLQD-HYXAFXHYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/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/h3,5-10H,4H2,1-2H3,(H,21,24)/b5-3-.
What are the key properties of ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 417.87 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16812343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).