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

C16H21N3O3S — CID 168979970

IUPACmethyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate
SMILESCCNc1cc2c(C(C)C)nn(C3(C(=O)OC)CC3)c(=O)c2s1
InChIInChI=1S/C16H21N3O3S/c1-5-17-11-8-10-12(9(2)3)18-19(14(20)13(10)23-11)16(6-7-16)15(21)22-4/h8-9,17H,5-7H2,1-4H3
InChIKeyRNAUYLPFHKNZPU-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.68
Rot. Bonds5

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

methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate (PubChem CID 168979970) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate
PubChem CID168979970
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namemethyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate
SMILESCCNc1cc2c(C(C)C)nn(C3(C(=O)OC)CC3)c(=O)c2s1
InChIInChI=1S/C16H21N3O3S/c1-5-17-11-8-10-12(9(2)3)18-19(14(20)13(10)23-11)16(6-7-16)15(21)22-4/h8-9,17H,5-7H2,1-4H3
InChIKeyRNAUYLPFHKNZPU-UHFFFAOYSA-N
XLogP2.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate (CID 168979970) is methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate is CCNc1cc2c(C(C)C)nn(C3(C(=O)OC)CC3)c(=O)c2s1.
What is the InChIKey of methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate?
The InChIKey is RNAUYLPFHKNZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-5-17-11-8-10-12(9(2)3)18-19(14(20)13(10)23-11)16(6-7-16)15(21)22-4/h8-9,17H,5-7H2,1-4H3.
What are the key properties of methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate?
methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(ethylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 168979970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).