ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate

C16H19BrN2O2S — CID 168979858

IUPACethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
SMILESCCOC(=O)CN1N=C(C(C)C)c2cc(Br)sc2C1=C1CC1
InChIInChI=1S/C16H19BrN2O2S/c1-4-21-13(20)8-19-15(10-5-6-10)16-11(7-12(17)22-16)14(18-19)9(2)3/h7,9H,4-6,8H2,1-3H3
InChIKeyCKTXBGDWJJJPMQ-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.25
Rot. Bonds4

About ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate

ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate (PubChem CID 168979858) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
PubChem CID168979858
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC Nameethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate
SMILESCCOC(=O)CN1N=C(C(C)C)c2cc(Br)sc2C1=C1CC1
InChIInChI=1S/C16H19BrN2O2S/c1-4-21-13(20)8-19-15(10-5-6-10)16-11(7-12(17)22-16)14(18-19)9(2)3/h7,9H,4-6,8H2,1-3H3
InChIKeyCKTXBGDWJJJPMQ-UHFFFAOYSA-N
XLogP4.25
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
The IUPAC name of ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate (CID 168979858) is ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate is CCOC(=O)CN1N=C(C(C)C)c2cc(Br)sc2C1=C1CC1.
What is the InChIKey of ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
The InChIKey is CKTXBGDWJJJPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-4-21-13(20)8-19-15(10-5-6-10)16-11(7-12(17)22-16)14(18-19)9(2)3/h7,9H,4-6,8H2,1-3H3.
What are the key properties of ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate?
ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate has a molecular weight of 383.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-7-cyclopropylidene-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl)acetate is sourced from PubChem (CID 168979858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).