3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine

C16H18N2O2S — CID 59863972

IUPAC3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine
SMILESC=C1CC(C)C(c2cc3cc(OC)c(OC)cc3s2)=NN1
InChIInChI=1S/C16H18N2O2S/c1-9-5-10(2)17-18-16(9)15-7-11-6-12(19-3)13(20-4)8-14(11)21-15/h6-9,17H,2,5H2,1,3-4H3
InChIKeyTWMFYQIGZWTXSB-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.77
Rot. Bonds3

About 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine

3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine (PubChem CID 59863972) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine.

Molecular Properties

Compound Name3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine
PubChem CID59863972
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine
SMILESC=C1CC(C)C(c2cc3cc(OC)c(OC)cc3s2)=NN1
InChIInChI=1S/C16H18N2O2S/c1-9-5-10(2)17-18-16(9)15-7-11-6-12(19-3)13(20-4)8-14(11)21-15/h6-9,17H,2,5H2,1,3-4H3
InChIKeyTWMFYQIGZWTXSB-UHFFFAOYSA-N
XLogP3.77
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine?
The IUPAC name of 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine (CID 59863972) is 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine.
What is the SMILES notation for 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine?
The canonical SMILES for 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine is C=C1CC(C)C(c2cc3cc(OC)c(OC)cc3s2)=NN1.
What is the InChIKey of 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine?
The InChIKey is TWMFYQIGZWTXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-9-5-10(2)17-18-16(9)15-7-11-6-12(19-3)13(20-4)8-14(11)21-15/h6-9,17H,2,5H2,1,3-4H3.
What are the key properties of 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine?
3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine has a molecular weight of 302.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine is sourced from PubChem (CID 59863972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).