ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate

C14H17N3O3S — CID 168979813

IUPACethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate
SMILESCCOC(=O)Cn1nc(C2CC2)c2cc(NC)sc2c1=O
InChIInChI=1S/C14H17N3O3S/c1-3-20-11(18)7-17-14(19)13-9(6-10(15-2)21-13)12(16-17)8-4-5-8/h6,8,15H,3-5,7H2,1-2H3
InChIKeyKHCSDGDLQGCYLE-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.94
Rot. Bonds5

About ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate

ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate (PubChem CID 168979813) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate
PubChem CID168979813
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Nameethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate
SMILESCCOC(=O)Cn1nc(C2CC2)c2cc(NC)sc2c1=O
InChIInChI=1S/C14H17N3O3S/c1-3-20-11(18)7-17-14(19)13-9(6-10(15-2)21-13)12(16-17)8-4-5-8/h6,8,15H,3-5,7H2,1-2H3
InChIKeyKHCSDGDLQGCYLE-UHFFFAOYSA-N
XLogP1.94
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate?
The IUPAC name of ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate (CID 168979813) is ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate is CCOC(=O)Cn1nc(C2CC2)c2cc(NC)sc2c1=O.
What is the InChIKey of ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate?
The InChIKey is KHCSDGDLQGCYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-20-11(18)7-17-14(19)13-9(6-10(15-2)21-13)12(16-17)8-4-5-8/h6,8,15H,3-5,7H2,1-2H3.
What are the key properties of ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate?
ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate has a molecular weight of 307.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyclopropyl-2-(methylamino)-7-oxothieno[2,3-d]pyridazin-6-yl]acetate is sourced from PubChem (CID 168979813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).