[[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate

C17H14FN3O4S2 — CID 136613265

IUPAC[[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3ccc(F)cc3)cccc2s1
InChIInChI=1S/C17H14FN3O4S2/c1-27(23,24)25-21-17(19)20-16(22)15-9-13-12(3-2-4-14(13)26-15)10-5-7-11(18)8-6-10/h2-9H,1H3,(H3,19,20,21,22)
InChIKeyUXBQFXMRMLBTPK-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.64
Rot. Bonds4

About [[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate

[[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (PubChem CID 136613265) has the molecular formula C17H14FN3O4S2 and a molecular weight of 407.45 g/mol. Its IUPAC name is [[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
PubChem CID136613265
Molecular FormulaC17H14FN3O4S2
Molecular Weight407.45 g/mol
Exact Mass407.04
IUPAC Name[[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3ccc(F)cc3)cccc2s1
InChIInChI=1S/C17H14FN3O4S2/c1-27(23,24)25-21-17(19)20-16(22)15-9-13-12(3-2-4-14(13)26-15)10-5-7-11(18)8-6-10/h2-9H,1H3,(H3,19,20,21,22)
InChIKeyUXBQFXMRMLBTPK-UHFFFAOYSA-N
XLogP2.64
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The IUPAC name of [[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (CID 136613265) is [[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.
What is the SMILES notation for [[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The canonical SMILES for [[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is CS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3ccc(F)cc3)cccc2s1.
What is the InChIKey of [[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The InChIKey is UXBQFXMRMLBTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4S2/c1-27(23,24)25-21-17(19)20-16(22)15-9-13-12(3-2-4-14(13)26-15)10-5-7-11(18)8-6-10/h2-9H,1H3,(H3,19,20,21,22).
What are the key properties of [[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
[[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate has a molecular weight of 407.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is sourced from PubChem (CID 136613265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).