propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C16H14ClN3O3S — CID 46222477

IUPACpropan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCC(C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C16H14ClN3O3S/c1-8(2)23-16(22)13-11-7-24-14(18)12(11)15(21)20(19-13)10-5-3-9(17)4-6-10/h3-8H,18H2,1-2H3
InChIKeyNLCFXBSCEYXUDQ-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.25
Rot. Bonds3

About propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 46222477) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID46222477
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Namepropan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCC(C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C16H14ClN3O3S/c1-8(2)23-16(22)13-11-7-24-14(18)12(11)15(21)20(19-13)10-5-3-9(17)4-6-10/h3-8H,18H2,1-2H3
InChIKeyNLCFXBSCEYXUDQ-UHFFFAOYSA-N
XLogP3.25
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 46222477) is propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CC(C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12.
What is the InChIKey of propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is NLCFXBSCEYXUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-8(2)23-16(22)13-11-7-24-14(18)12(11)15(21)20(19-13)10-5-3-9(17)4-6-10/h3-8H,18H2,1-2H3.
What are the key properties of propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 363.83 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 46222477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).