2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid

C12H15N3O3S — CID 168979904

IUPAC2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid
SMILESCNc1cc2c(C(C)C)nn(CC(=O)O)c(=O)c2s1
InChIInChI=1S/C12H15N3O3S/c1-6(2)10-7-4-8(13-3)19-11(7)12(18)15(14-10)5-9(16)17/h4,6,13H,5H2,1-3H3,(H,16,17)
InChIKeyIAYZKRSNOJRCLI-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.71
Rot. Bonds4

About 2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid

2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid (PubChem CID 168979904) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid
PubChem CID168979904
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid
SMILESCNc1cc2c(C(C)C)nn(CC(=O)O)c(=O)c2s1
InChIInChI=1S/C12H15N3O3S/c1-6(2)10-7-4-8(13-3)19-11(7)12(18)15(14-10)5-9(16)17/h4,6,13H,5H2,1-3H3,(H,16,17)
InChIKeyIAYZKRSNOJRCLI-UHFFFAOYSA-N
XLogP1.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[2-(2,2-difluoroethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate
CID 168979968
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
ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane
CID 168979842
Ethyl 2-[2-[ethyl(methyl)amino]-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetate
CID 168979846
N-[(E)-1-[(Z)-[(Z)-but-2-enylidene]amino]prop-1-enyl]-2-[7-oxo-4-propan-2-yl-2-(propan-2-ylamino)thieno[2,3-d]pyridazin-6-yl]acetamide;propane
CID 168979862
2-[2-(2-Methoxyethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid
CID 168979892
Ethyl 2-[4-ethyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate
CID 168979929

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid?
The IUPAC name of 2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid (CID 168979904) is 2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid?
The canonical SMILES for 2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid is CNc1cc2c(C(C)C)nn(CC(=O)O)c(=O)c2s1.
What is the InChIKey of 2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid?
The InChIKey is IAYZKRSNOJRCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-6(2)10-7-4-8(13-3)19-11(7)12(18)15(14-10)5-9(16)17/h4,6,13H,5H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid?
2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid has a molecular weight of 281.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]acetic acid is sourced from PubChem (CID 168979904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).