1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine

C16H5ClF4N2S — CID 175330758

IUPAC1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine
SMILESFc1c(F)c(F)c2c(-c3scc4ccccc34)nnc(Cl)c2c1F
InChIInChI=1S/C16H5ClF4N2S/c17-16-9-8(10(18)12(20)13(21)11(9)19)14(22-23-16)15-7-4-2-1-3-6(7)5-24-15/h1-5H
InChIKeyFZHFBCWURLJHIH-UHFFFAOYSA-N
MW368.74 g/mol
LogP5.72
Rot. Bonds1

About 1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine

1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine (PubChem CID 175330758) has the molecular formula C16H5ClF4N2S and a molecular weight of 368.74 g/mol. Its IUPAC name is 1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine.

Molecular Properties

Compound Name1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine
PubChem CID175330758
Molecular FormulaC16H5ClF4N2S
Molecular Weight368.74 g/mol
Exact Mass367.98
IUPAC Name1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine
SMILESFc1c(F)c(F)c2c(-c3scc4ccccc34)nnc(Cl)c2c1F
InChIInChI=1S/C16H5ClF4N2S/c17-16-9-8(10(18)12(20)13(21)11(9)19)14(22-23-16)15-7-4-2-1-3-6(7)5-24-15/h1-5H
InChIKeyFZHFBCWURLJHIH-UHFFFAOYSA-N
XLogP5.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.74
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine?
The IUPAC name of 1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine (CID 175330758) is 1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine.
What is the SMILES notation for 1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine?
The canonical SMILES for 1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine is Fc1c(F)c(F)c2c(-c3scc4ccccc34)nnc(Cl)c2c1F.
What is the InChIKey of 1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine?
The InChIKey is FZHFBCWURLJHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5ClF4N2S/c17-16-9-8(10(18)12(20)13(21)11(9)19)14(22-23-16)15-7-4-2-1-3-6(7)5-24-15/h1-5H.
What are the key properties of 1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine?
1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine has a molecular weight of 368.74 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzothiophen-1-yl)-4-chloro-5,6,7,8-tetrafluorophthalazine is sourced from PubChem (CID 175330758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).