N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide

C11H10F3N3O3S — CID 19355187

IUPACN-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide
SMILESNC(N)=NC(=O)c1cc2c(cc1C(F)(F)F)CCS2(=O)=O
InChIInChI=1S/C11H10F3N3O3S/c12-11(13,14)7-3-5-1-2-21(19,20)8(5)4-6(7)9(18)17-10(15)16/h3-4H,1-2H2,(H4,15,16,17,18)
InChIKeyVZEJVOLAMQQXMZ-UHFFFAOYSA-N
MW321.28 g/mol
LogP0.45
Rot. Bonds1

About N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide

N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide (PubChem CID 19355187) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide
PubChem CID19355187
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC NameN-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide
SMILESNC(N)=NC(=O)c1cc2c(cc1C(F)(F)F)CCS2(=O)=O
InChIInChI=1S/C11H10F3N3O3S/c12-11(13,14)7-3-5-1-2-21(19,20)8(5)4-6(7)9(18)17-10(15)16/h3-4H,1-2H2,(H4,15,16,17,18)
InChIKeyVZEJVOLAMQQXMZ-UHFFFAOYSA-N
XLogP0.45
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide (CID 19355187) is N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide is NC(N)=NC(=O)c1cc2c(cc1C(F)(F)F)CCS2(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide?
The InChIKey is VZEJVOLAMQQXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c12-11(13,14)7-3-5-1-2-21(19,20)8(5)4-6(7)9(18)17-10(15)16/h3-4H,1-2H2,(H4,15,16,17,18).
What are the key properties of N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide?
N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide has a molecular weight of 321.28 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 19355187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).