(3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one

C11H12N2O3S — CID 59684194

IUPAC(3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N2CCC[C@@H]12
InChIInChI=1S/C11H12N2O3S/c14-11-9-5-3-7-13(9)17(15,16)10-6-2-1-4-8(10)12-11/h1-2,4,6,9H,3,5,7H2,(H,12,14)/t9-/m0/s1
InChIKeyOSMFHCKRJATAID-VIFPVBQESA-N
MW252.29 g/mol
LogP0.79
Rot. Bonds

About (3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one

(3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one (PubChem CID 59684194) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is (3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one.

Molecular Properties

Compound Name(3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one
PubChem CID59684194
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name(3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N2CCC[C@@H]12
InChIInChI=1S/C11H12N2O3S/c14-11-9-5-3-7-13(9)17(15,16)10-6-2-1-4-8(10)12-11/h1-2,4,6,9H,3,5,7H2,(H,12,14)/t9-/m0/s1
InChIKeyOSMFHCKRJATAID-VIFPVBQESA-N
XLogP0.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one?
The IUPAC name of (3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one (CID 59684194) is (3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one.
What is the SMILES notation for (3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one?
The canonical SMILES for (3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one is O=C1Nc2ccccc2S(=O)(=O)N2CCC[C@@H]12.
What is the InChIKey of (3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one?
The InChIKey is OSMFHCKRJATAID-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-11-9-5-3-7-13(9)17(15,16)10-6-2-1-4-8(10)12-11/h1-2,4,6,9H,3,5,7H2,(H,12,14)/t9-/m0/s1.
What are the key properties of (3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one?
(3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one has a molecular weight of 252.29 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one is sourced from PubChem (CID 59684194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).