2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one

C17H12ClF3N2OS — CID 55876066

IUPAC2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)cc(C2CC2)nn1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C17H12ClF3N2OS/c18-15-10-3-1-2-4-13(10)25-14(15)8-23-16(24)11(17(19,20)21)7-12(22-23)9-5-6-9/h1-4,7,9H,5-6,8H2
InChIKeyQXYBJYVRSWWXPA-UHFFFAOYSA-N
MW384.81 g/mol
LogP5.06
Rot. Bonds3

About 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one

2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 55876066) has the molecular formula C17H12ClF3N2OS and a molecular weight of 384.81 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
PubChem CID55876066
Molecular FormulaC17H12ClF3N2OS
Molecular Weight384.81 g/mol
Exact Mass384.03
IUPAC Name2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
SMILESO=c1c(C(F)(F)F)cc(C2CC2)nn1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C17H12ClF3N2OS/c18-15-10-3-1-2-4-13(10)25-14(15)8-23-16(24)11(17(19,20)21)7-12(22-23)9-5-6-9/h1-4,7,9H,5-6,8H2
InChIKeyQXYBJYVRSWWXPA-UHFFFAOYSA-N
XLogP5.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.81
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one (CID 55876066) is 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one is O=c1c(C(F)(F)F)cc(C2CC2)nn1Cc1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is QXYBJYVRSWWXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2OS/c18-15-10-3-1-2-4-13(10)25-14(15)8-23-16(24)11(17(19,20)21)7-12(22-23)9-5-6-9/h1-4,7,9H,5-6,8H2.
What are the key properties of 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one?
2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 384.81 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 55876066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).