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

C18H14F3N3O4S2 — CID 136610565

IUPAC[[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3ccc(C(F)(F)F)cc3)cccc2s1
InChIInChI=1S/C18H14F3N3O4S2/c1-30(26,27)28-24-17(22)23-16(25)15-9-13-12(3-2-4-14(13)29-15)10-5-7-11(8-6-10)18(19,20)21/h2-9H,1H3,(H3,22,23,24,25)
InChIKeySEWKGYXFCAHRPB-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.52
Rot. Bonds4

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

[[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (PubChem CID 136610565) has the molecular formula C18H14F3N3O4S2 and a molecular weight of 457.46 g/mol. Its IUPAC name is [[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
PubChem CID136610565
Molecular FormulaC18H14F3N3O4S2
Molecular Weight457.46 g/mol
Exact Mass457.04
IUPAC Name[[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3ccc(C(F)(F)F)cc3)cccc2s1
InChIInChI=1S/C18H14F3N3O4S2/c1-30(26,27)28-24-17(22)23-16(25)15-9-13-12(3-2-4-14(13)29-15)10-5-7-11(8-6-10)18(19,20)21/h2-9H,1H3,(H3,22,23,24,25)
InChIKeySEWKGYXFCAHRPB-UHFFFAOYSA-N
XLogP3.52
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.52
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-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The IUPAC name of [[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (CID 136610565) is [[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.
What is the SMILES notation for [[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The canonical SMILES for [[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is CS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3ccc(C(F)(F)F)cc3)cccc2s1.
What is the InChIKey of [[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The InChIKey is SEWKGYXFCAHRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S2/c1-30(26,27)28-24-17(22)23-16(25)15-9-13-12(3-2-4-14(13)29-15)10-5-7-11(8-6-10)18(19,20)21/h2-9H,1H3,(H3,22,23,24,25).
What are the key properties of [[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
[[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate has a molecular weight of 457.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is sourced from PubChem (CID 136610565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).