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

C14H17N3O3S — CID 168979817

IUPAC1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid
SMILESCNc1cc2c(C(C)C)nn(C3(C(=O)O)CC3)c(=O)c2s1
InChIInChI=1S/C14H17N3O3S/c1-7(2)10-8-6-9(15-3)21-11(8)12(18)17(16-10)14(4-5-14)13(19)20/h6-7,15H,4-5H2,1-3H3,(H,19,20)
InChIKeyYDMMNTGBZGHNAJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.20
Rot. Bonds4

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

1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid (PubChem CID 168979817) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid
PubChem CID168979817
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid
SMILESCNc1cc2c(C(C)C)nn(C3(C(=O)O)CC3)c(=O)c2s1
InChIInChI=1S/C14H17N3O3S/c1-7(2)10-8-6-9(15-3)21-11(8)12(18)17(16-10)14(4-5-14)13(19)20/h6-7,15H,4-5H2,1-3H3,(H,19,20)
InChIKeyYDMMNTGBZGHNAJ-UHFFFAOYSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid (CID 168979817) is 1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid is CNc1cc2c(C(C)C)nn(C3(C(=O)O)CC3)c(=O)c2s1.
What is the InChIKey of 1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid?
The InChIKey is YDMMNTGBZGHNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-7(2)10-8-6-9(15-3)21-11(8)12(18)17(16-10)14(4-5-14)13(19)20/h6-7,15H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid?
1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid has a molecular weight of 307.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 168979817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).