[[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate

C17H13F2N3O4S2 — CID 136610114

IUPAC[[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3cc(F)cc(F)c3)cccc2s1
InChIInChI=1S/C17H13F2N3O4S2/c1-28(24,25)26-22-17(20)21-16(23)15-8-13-12(3-2-4-14(13)27-15)9-5-10(18)7-11(19)6-9/h2-8H,1H3,(H3,20,21,22,23)
InChIKeyOVPKJBDJBNHRBB-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.78
Rot. Bonds4

About [[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate

[[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (PubChem CID 136610114) has the molecular formula C17H13F2N3O4S2 and a molecular weight of 425.44 g/mol. Its IUPAC name is [[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
PubChem CID136610114
Molecular FormulaC17H13F2N3O4S2
Molecular Weight425.44 g/mol
Exact Mass425.03
IUPAC Name[[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3cc(F)cc(F)c3)cccc2s1
InChIInChI=1S/C17H13F2N3O4S2/c1-28(24,25)26-22-17(20)21-16(23)15-8-13-12(3-2-4-14(13)27-15)9-5-10(18)7-11(19)6-9/h2-8H,1H3,(H3,20,21,22,23)
InChIKeyOVPKJBDJBNHRBB-UHFFFAOYSA-N
XLogP2.78
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.78
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-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The IUPAC name of [[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (CID 136610114) is [[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.
What is the SMILES notation for [[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The canonical SMILES for [[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is CS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3cc(F)cc(F)c3)cccc2s1.
What is the InChIKey of [[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The InChIKey is OVPKJBDJBNHRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O4S2/c1-28(24,25)26-22-17(20)21-16(23)15-8-13-12(3-2-4-14(13)27-15)9-5-10(18)7-11(19)6-9/h2-8H,1H3,(H3,20,21,22,23).
What are the key properties of [[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
[[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate has a molecular weight of 425.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is sourced from PubChem (CID 136610114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).