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

C12H10F3N3O4S2 — CID 136609238

IUPAC[[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C12H10F3N3O4S2/c1-24(20,21)22-18-11(16)17-10(19)9-5-6-7(12(13,14)15)3-2-4-8(6)23-9/h2-5H,1H3,(H3,16,17,18,19)
InChIKeyWGWJZBFAQNRYIJ-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.86
Rot. Bonds3

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

[[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (PubChem CID 136609238) has the molecular formula C12H10F3N3O4S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is [[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
PubChem CID136609238
Molecular FormulaC12H10F3N3O4S2
Molecular Weight381.36 g/mol
Exact Mass381.01
IUPAC Name[[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C12H10F3N3O4S2/c1-24(20,21)22-18-11(16)17-10(19)9-5-6-7(12(13,14)15)3-2-4-8(6)23-9/h2-5H,1H3,(H3,16,17,18,19)
InChIKeyWGWJZBFAQNRYIJ-UHFFFAOYSA-N
XLogP1.86
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.86
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-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The IUPAC name of [[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (CID 136609238) is [[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.
What is the SMILES notation for [[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The canonical SMILES for [[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is CS(=O)(=O)ON=C(N)NC(=O)c1cc2c(C(F)(F)F)cccc2s1.
What is the InChIKey of [[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The InChIKey is WGWJZBFAQNRYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4S2/c1-24(20,21)22-18-11(16)17-10(19)9-5-6-7(12(13,14)15)3-2-4-8(6)23-9/h2-5H,1H3,(H3,16,17,18,19).
What are the key properties of [[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
[[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate has a molecular weight of 381.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is sourced from PubChem (CID 136609238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).