[[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate

C18H16FN3O4S2 — CID 136656081

IUPAC[[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCc1ccc(F)c(-c2cccc3sc(C(=O)NC(N)=NOS(C)(=O)=O)cc23)c1
InChIInChI=1S/C18H16FN3O4S2/c1-10-6-7-14(19)12(8-10)11-4-3-5-15-13(11)9-16(27-15)17(23)21-18(20)22-26-28(2,24)25/h3-9H,1-2H3,(H3,20,21,22,23)
InChIKeyXIRSKYWOSLWSHN-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.95
Rot. Bonds4

About [[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate

[[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (PubChem CID 136656081) has the molecular formula C18H16FN3O4S2 and a molecular weight of 421.48 g/mol. Its IUPAC name is [[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
PubChem CID136656081
Molecular FormulaC18H16FN3O4S2
Molecular Weight421.48 g/mol
Exact Mass421.06
IUPAC Name[[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCc1ccc(F)c(-c2cccc3sc(C(=O)NC(N)=NOS(C)(=O)=O)cc23)c1
InChIInChI=1S/C18H16FN3O4S2/c1-10-6-7-14(19)12(8-10)11-4-3-5-15-13(11)9-16(27-15)17(23)21-18(20)22-26-28(2,24)25/h3-9H,1-2H3,(H3,20,21,22,23)
InChIKeyXIRSKYWOSLWSHN-UHFFFAOYSA-N
XLogP2.95
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.95
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

[[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate
CID 136614322
[[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136630723
[[amino-[[4-(2-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136650268
[[amino-[(4-iodo-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate
CID 136657296
[[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate
CID 136652635
(diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate
CID 174534076
N-(diaminomethylidene)-4-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 11509983
N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11647596
4-(4-chlorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11711575
N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 11689961
4-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9455401
4-fluoro-N-(2-fluoro-5-methylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 31931032

Frequently Asked Questions

What is the IUPAC name of [[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The IUPAC name of [[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (CID 136656081) is [[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.
What is the SMILES notation for [[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The canonical SMILES for [[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is Cc1ccc(F)c(-c2cccc3sc(C(=O)NC(N)=NOS(C)(=O)=O)cc23)c1.
What is the InChIKey of [[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The InChIKey is XIRSKYWOSLWSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S2/c1-10-6-7-14(19)12(8-10)11-4-3-5-15-13(11)9-16(27-15)17(23)21-18(20)22-26-28(2,24)25/h3-9H,1-2H3,(H3,20,21,22,23).
What are the key properties of [[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
[[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate has a molecular weight of 421.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is sourced from PubChem (CID 136656081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).