ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate

C15H19F2N3O3S — CID 168979968

IUPACethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(NCC(F)F)sc2c1=O
InChIInChI=1S/C15H19F2N3O3S/c1-4-23-12(21)7-20-15(22)14-9(13(19-20)8(2)3)5-11(24-14)18-6-10(16)17/h5,8,10,18H,4,6-7H2,1-3H3
InChIKeyUTQTVCGSDARIOU-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.82
Rot. Bonds7

About ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate

ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate (PubChem CID 168979968) has the molecular formula C15H19F2N3O3S and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate
PubChem CID168979968
Molecular FormulaC15H19F2N3O3S
Molecular Weight359.40 g/mol
Exact Mass359.11
IUPAC Nameethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(NCC(F)F)sc2c1=O
InChIInChI=1S/C15H19F2N3O3S/c1-4-23-12(21)7-20-15(22)14-9(13(19-20)8(2)3)5-11(24-14)18-6-10(16)17/h5,8,10,18H,4,6-7H2,1-3H3
InChIKeyUTQTVCGSDARIOU-UHFFFAOYSA-N
XLogP2.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate with MolForge

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Related Compounds

2-[2-(2,2-Difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid
CID 168980210
Ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate
CID 176648382
2-[7-Oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid
CID 176648411
Ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate
CID 168979813
Ethyl 2-[2-(2-methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate
CID 168979816
1-[2-(Methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid
CID 168979817
Ethyl 2-[2-[ethyl(methyl)amino]-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate
CID 168979846
2-[2-(2-Methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid
CID 168979892
2-[2-(Methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid
CID 168979904
Ethyl 2-[4-ethyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate
CID 168979929
1-[2-(Ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid
CID 168979931
Methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate
CID 168979970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate (CID 168979968) is ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate is CCOC(=O)Cn1nc(C(C)C)c2cc(NCC(F)F)sc2c1=O.
What is the InChIKey of ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate?
The InChIKey is UTQTVCGSDARIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O3S/c1-4-23-12(21)7-20-15(22)14-9(13(19-20)8(2)3)5-11(24-14)18-6-10(16)17/h5,8,10,18H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate?
ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate has a molecular weight of 359.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate is sourced from PubChem (CID 168979968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).