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

C17H14ClN3O4S2 — CID 136630723

IUPAC[[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3ccc(Cl)cc3)cccc2s1
InChIInChI=1S/C17H14ClN3O4S2/c1-27(23,24)25-21-17(19)20-16(22)15-9-13-12(3-2-4-14(13)26-15)10-5-7-11(18)8-6-10/h2-9H,1H3,(H3,19,20,21,22)
InChIKeyWDSDLZLWYBBKPS-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.16
Rot. Bonds4

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

[[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (PubChem CID 136630723) has the molecular formula C17H14ClN3O4S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is [[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
PubChem CID136630723
Molecular FormulaC17H14ClN3O4S2
Molecular Weight423.90 g/mol
Exact Mass423.01
IUPAC Name[[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3ccc(Cl)cc3)cccc2s1
InChIInChI=1S/C17H14ClN3O4S2/c1-27(23,24)25-21-17(19)20-16(22)15-9-13-12(3-2-4-14(13)26-15)10-5-7-11(18)8-6-10/h2-9H,1H3,(H3,19,20,21,22)
InChIKeyWDSDLZLWYBBKPS-UHFFFAOYSA-N
XLogP3.16
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.16
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-(2-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136650268
[[amino-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate
CID 136614322
[[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136656081
[[amino-[(4-iodo-1-benzothiophene-2-carbonyl)amino]methylidene]amino] methanesulfonate
CID 136657296
4-(4-chlorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11711575
N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11647596
N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 11689961
N-(diaminomethylidene)-4-(2,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 11525441
methyl 4-(5-chloro-2-methoxyphenyl)-1-benzothiophene-2-carboxylate
CID 66811385
N-[3-chloro-5-(methanesulfonamido)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 169144861
(diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate
CID 174534076
methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate
CID 66810885

Frequently Asked Questions

What is the IUPAC name of [[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The IUPAC name of [[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate (CID 136630723) is [[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate.
What is the SMILES notation for [[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The canonical SMILES for [[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is CS(=O)(=O)ON=C(N)NC(=O)c1cc2c(-c3ccc(Cl)cc3)cccc2s1.
What is the InChIKey of [[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
The InChIKey is WDSDLZLWYBBKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S2/c1-27(23,24)25-21-17(19)20-16(22)15-9-13-12(3-2-4-14(13)26-15)10-5-7-11(18)8-6-10/h2-9H,1H3,(H3,19,20,21,22).
What are the key properties of [[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate?
[[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate has a molecular weight of 423.90 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[[4-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate is sourced from PubChem (CID 136630723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).