[[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate

C18H15F2N3O4S2 — CID 135985057

IUPAC[[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cccc(-c2c(C(F)F)sc3ccccc23)c1
InChIInChI=1S/C18H15F2N3O4S2/c1-29(25,26)27-23-18(21)22-17(24)11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)28-15(14)16(19)20/h2-9,16H,1H3,(H3,21,22,23,24)
InChIKeyUZVDCDVCVNWTFE-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.44
Rot. Bonds5

About [[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate

[[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate (PubChem CID 135985057) has the molecular formula C18H15F2N3O4S2 and a molecular weight of 439.47 g/mol. Its IUPAC name is [[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate
PubChem CID135985057
Molecular FormulaC18H15F2N3O4S2
Molecular Weight439.47 g/mol
Exact Mass439.05
IUPAC Name[[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cccc(-c2c(C(F)F)sc3ccccc23)c1
InChIInChI=1S/C18H15F2N3O4S2/c1-29(25,26)27-23-18(21)22-17(24)11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)28-15(14)16(19)20/h2-9,16H,1H3,(H3,21,22,23,24)
InChIKeyUZVDCDVCVNWTFE-UHFFFAOYSA-N
XLogP3.44
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.44
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'}

Analyze [[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate?
The IUPAC name of [[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate (CID 135985057) is [[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate.
What is the SMILES notation for [[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate?
The canonical SMILES for [[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate is CS(=O)(=O)ON=C(N)NC(=O)c1cccc(-c2c(C(F)F)sc3ccccc23)c1.
What is the InChIKey of [[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate?
The InChIKey is UZVDCDVCVNWTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4S2/c1-29(25,26)27-23-18(21)22-17(24)11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)28-15(14)16(19)20/h2-9,16H,1H3,(H3,21,22,23,24).
What are the key properties of [[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate?
[[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate has a molecular weight of 439.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate is sourced from PubChem (CID 135985057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).