1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid

C15H19N3O3S — CID 168979931

IUPAC1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid
SMILESCCNc1cc2c(C(C)C)nn(C3(C(=O)O)CC3)c(=O)c2s1
InChIInChI=1S/C15H19N3O3S/c1-4-16-10-7-9-11(8(2)3)17-18(13(19)12(9)22-10)15(5-6-15)14(20)21/h7-8,16H,4-6H2,1-3H3,(H,20,21)
InChIKeyIQURVRIBGPEBHR-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.59
Rot. Bonds5

About 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid

1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid (PubChem CID 168979931) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid
PubChem CID168979931
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid
SMILESCCNc1cc2c(C(C)C)nn(C3(C(=O)O)CC3)c(=O)c2s1
InChIInChI=1S/C15H19N3O3S/c1-4-16-10-7-9-11(8(2)3)17-18(13(19)12(9)22-10)15(5-6-15)14(20)21/h7-8,16H,4-6H2,1-3H3,(H,20,21)
InChIKeyIQURVRIBGPEBHR-UHFFFAOYSA-N
XLogP2.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid (CID 168979931) is 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid is CCNc1cc2c(C(C)C)nn(C3(C(=O)O)CC3)c(=O)c2s1.
What is the InChIKey of 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid?
The InChIKey is IQURVRIBGPEBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-4-16-10-7-9-11(8(2)3)17-18(13(19)12(9)22-10)15(5-6-15)14(20)21/h7-8,16H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid?
1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 168979931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).