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

C11H10FN3O4S2 — CID 136614322

IUPAC[[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C11H10FN3O4S2/c1-21(17,18)19-15-11(13)14-10(16)9-5-6-7(12)3-2-4-8(6)20-9/h2-5H,1H3,(H3,13,14,15,16)
InChIKeyLPZWJNZHSVHVIG-UHFFFAOYSA-N
MW331.35 g/mol
LogP0.98
Rot. Bonds3

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

[[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate (PubChem CID 136614322) has the molecular formula C11H10FN3O4S2 and a molecular weight of 331.35 g/mol. Its IUPAC name is [[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate
PubChem CID136614322
Molecular FormulaC11H10FN3O4S2
Molecular Weight331.35 g/mol
Exact Mass331.01
IUPAC Name[[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C11H10FN3O4S2/c1-21(17,18)19-15-11(13)14-10(16)9-5-6-7(12)3-2-4-8(6)20-9/h2-5H,1H3,(H3,13,14,15,16)
InChIKeyLPZWJNZHSVHVIG-UHFFFAOYSA-N
XLogP0.98
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.98
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-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
N-(4,5-dihydro-1,3-thiazol-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 16347041
[[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
[[Amino-[[4-(3,5-difluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136610114
[[Amino-[[4-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136610565
[[Amino-[[4-(4-fluorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136613265

Frequently Asked Questions

What is the IUPAC name of [[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate?
The IUPAC name of [[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate (CID 136614322) is [[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate.
What is the SMILES notation for [[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate?
The canonical SMILES for [[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate is CS(=O)(=O)ON=C(N)NC(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of [[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate?
The InChIKey is LPZWJNZHSVHVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4S2/c1-21(17,18)19-15-11(13)14-10(16)9-5-6-7(12)3-2-4-8(6)20-9/h2-5H,1H3,(H3,13,14,15,16).
What are the key properties of [[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate?
[[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate has a molecular weight of 331.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate is sourced from PubChem (CID 136614322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).