N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide

C13H15N3O5S — CID 10544032

IUPACN-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CC21OCCO1
InChIInChI=1S/C13H15N3O5S/c1-7-4-9-10(5-8(7)11(17)16-12(14)15)22(18,19)6-13(9)20-2-3-21-13/h4-5H,2-3,6H2,1H3,(H4,14,15,16,17)
InChIKeyRGMZCEYXLNCXKJ-UHFFFAOYSA-N
MW325.35 g/mol
LogP-0.60
Rot. Bonds1

About N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide

N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide (PubChem CID 10544032) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide
PubChem CID10544032
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC NameN-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CC21OCCO1
InChIInChI=1S/C13H15N3O5S/c1-7-4-9-10(5-8(7)11(17)16-12(14)15)22(18,19)6-13(9)20-2-3-21-13/h4-5H,2-3,6H2,1H3,(H4,14,15,16,17)
InChIKeyRGMZCEYXLNCXKJ-UHFFFAOYSA-N
XLogP-0.60
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide (CID 10544032) is N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide is Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CC21OCCO1.
What is the InChIKey of N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide?
The InChIKey is RGMZCEYXLNCXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-7-4-9-10(5-8(7)11(17)16-12(14)15)22(18,19)6-13(9)20-2-3-21-13/h4-5H,2-3,6H2,1H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide?
N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide has a molecular weight of 325.35 g/mol, XLogP of -0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide is sourced from PubChem (CID 10544032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).