(diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate

C18H17FN4O4S2 — CID 174534076

IUPAC(diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate
SMILESNCc1ccc(F)c(-c2cccc3sc(C(=O)CS(=O)(=O)ON=C(N)N)cc23)c1
InChIInChI=1S/C18H17FN4O4S2/c19-14-5-4-10(8-20)6-12(14)11-2-1-3-16-13(11)7-17(28-16)15(24)9-29(25,26)27-23-18(21)22/h1-7H,8-9,20H2,(H4,21,22,23)
InChIKeyUEWQIRGDFXYTFN-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.88
Rot. Bonds7

About (diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate

(diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate (PubChem CID 174534076) has the molecular formula C18H17FN4O4S2 and a molecular weight of 436.49 g/mol. Its IUPAC name is (diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate.

Molecular Properties

Compound Name(diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate
PubChem CID174534076
Molecular FormulaC18H17FN4O4S2
Molecular Weight436.49 g/mol
Exact Mass436.07
IUPAC Name(diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate
SMILESNCc1ccc(F)c(-c2cccc3sc(C(=O)CS(=O)(=O)ON=C(N)N)cc23)c1
InChIInChI=1S/C18H17FN4O4S2/c19-14-5-4-10(8-20)6-12(14)11-2-1-3-16-13(11)7-17(28-16)15(24)9-29(25,26)27-23-18(21)22/h1-7H,8-9,20H2,(H4,21,22,23)
InChIKeyUEWQIRGDFXYTFN-UHFFFAOYSA-N
XLogP1.88
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(diaminomethylideneamino) 2-oxo-2-[4-(trifluoromethyl)-1-benzothiophen-2-yl]ethanesulfonate
CID 87581136
[[amino-[[4-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136656081
N-(diaminomethylidene)-4-(2,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 11525441
N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11647596
[[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
4-(4-chlorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11711575
4-(2H-triazol-4-yl)-1-benzothiophene-2-carboxamide
CID 123624865
[[amino-[[4-(2-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]methylidene]amino] methanesulfonate
CID 136650268
(4-fluoro-3-isoquinolin-8-ylphenyl)methanamine
CID 103144000
(diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate
CID 57056907
4-amino-1-benzothiophene-2-carboxamide
CID 142819762

Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate?
The IUPAC name of (diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate (CID 174534076) is (diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate.
What is the SMILES notation for (diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate?
The canonical SMILES for (diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate is NCc1ccc(F)c(-c2cccc3sc(C(=O)CS(=O)(=O)ON=C(N)N)cc23)c1.
What is the InChIKey of (diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate?
The InChIKey is UEWQIRGDFXYTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S2/c19-14-5-4-10(8-20)6-12(14)11-2-1-3-16-13(11)7-17(28-16)15(24)9-29(25,26)27-23-18(21)22/h1-7H,8-9,20H2,(H4,21,22,23).
What are the key properties of (diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate?
(diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate has a molecular weight of 436.49 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) 2-[4-[5-(aminomethyl)-2-fluorophenyl]-1-benzothiophen-2-yl]-2-oxoethanesulfonate is sourced from PubChem (CID 174534076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).