2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one

C18H22N4O2S — CID 29028742

IUPAC2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(C(=O)c3csc4c3CCCC4)CC2)cc1=O
InChIInChI=1S/C18H22N4O2S/c1-20-17(23)10-13(11-19-20)21-6-8-22(9-7-21)18(24)15-12-25-16-5-3-2-4-14(15)16/h10-12H,2-9H2,1H3
InChIKeyDQTYEBZZUYOLML-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.68
Rot. Bonds2

About 2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one

2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 29028742) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one
PubChem CID29028742
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(C(=O)c3csc4c3CCCC4)CC2)cc1=O
InChIInChI=1S/C18H22N4O2S/c1-20-17(23)10-13(11-19-20)21-6-8-22(9-7-21)18(24)15-12-25-16-5-3-2-4-14(15)16/h10-12H,2-9H2,1H3
InChIKeyDQTYEBZZUYOLML-UHFFFAOYSA-N
XLogP1.68
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one (CID 29028742) is 2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one is Cn1ncc(N2CCN(C(=O)c3csc4c3CCCC4)CC2)cc1=O.
What is the InChIKey of 2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is DQTYEBZZUYOLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-20-17(23)10-13(11-19-20)21-6-8-22(9-7-21)18(24)15-12-25-16-5-3-2-4-14(15)16/h10-12H,2-9H2,1H3.
What are the key properties of 2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one?
2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 358.47 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 29028742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).