1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine

C11H15N3O2S — CID 117015660

IUPAC1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine
SMILESC=CCN1CCNc2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C11H15N3O2S/c1-2-6-14-7-5-13-10-4-3-9(12)8-11(10)17(14,15)16/h2-4,8,13H,1,5-7,12H2
InChIKeyULKVUDJBCLMPBK-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.87
Rot. Bonds2

About 1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine

1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine (PubChem CID 117015660) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine.

Molecular Properties

Compound Name1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine
PubChem CID117015660
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine
SMILESC=CCN1CCNc2ccc(N)cc2S1(=O)=O
InChIInChI=1S/C11H15N3O2S/c1-2-6-14-7-5-13-10-4-3-9(12)8-11(10)17(14,15)16/h2-4,8,13H,1,5-7,12H2
InChIKeyULKVUDJBCLMPBK-UHFFFAOYSA-N
XLogP0.87
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine?
The IUPAC name of 1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine (CID 117015660) is 1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine.
What is the SMILES notation for 1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine?
The canonical SMILES for 1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine is C=CCN1CCNc2ccc(N)cc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine?
The InChIKey is ULKVUDJBCLMPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-6-14-7-5-13-10-4-3-9(12)8-11(10)17(14,15)16/h2-4,8,13H,1,5-7,12H2.
What are the key properties of 1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine?
1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine has a molecular weight of 253.33 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine is sourced from PubChem (CID 117015660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).