[[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate

C11H11N3O4S2 — CID 136652635

IUPAC[[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C11H11N3O4S2/c1-20(16,17)18-14-11(12)13-10(15)9-6-7-4-2-3-5-8(7)19-9/h2-6H,1H3,(H3,12,13,14,15)
InChIKeyIKYZIZNEGCRUPX-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.84
Rot. Bonds3

About [[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate

[[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate (PubChem CID 136652635) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is [[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate
PubChem CID136652635
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name[[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C11H11N3O4S2/c1-20(16,17)18-14-11(12)13-10(15)9-6-7-4-2-3-5-8(7)19-9/h2-6H,1H3,(H3,12,13,14,15)
InChIKeyIKYZIZNEGCRUPX-UHFFFAOYSA-N
XLogP0.84
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.84
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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Related Compounds

N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11500854
N-(diaminomethylidene)-4-ethenyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11617076
N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11617120
N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11676562
N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11667123
N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11558718
methyl N-benzoyl-N'-thiophen-2-ylsulfonylcarbamimidothioate
CID 6075442
[[Amino-[[3-[2-(difluoromethyl)-1-benzothiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate
CID 135985057
[[Amino-[[3-[2-(difluoromethyl)thiophen-3-yl]benzoyl]amino]methylidene]amino] methanesulfonate
CID 136124006
[[Amino-[[4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136499803
[[Amino-[[4-(2,3-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136510287
[[Amino-[[4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136609238

Frequently Asked Questions

What is the IUPAC name of [[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate?
The IUPAC name of [[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate (CID 136652635) is [[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate.
What is the SMILES notation for [[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate?
The canonical SMILES for [[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate is CS(=O)(=O)ON=C(N)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of [[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate?
The InChIKey is IKYZIZNEGCRUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c1-20(16,17)18-14-11(12)13-10(15)9-6-7-4-2-3-5-8(7)19-9/h2-6H,1H3,(H3,12,13,14,15).
What are the key properties of [[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate?
[[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate has a molecular weight of 313.36 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate is sourced from PubChem (CID 136652635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).