3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one

C8H11N3OS — CID 129285577

IUPAC3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one
SMILESCN1C(=O)C(N)CSc2cccn21
InChIInChI=1S/C8H11N3OS/c1-10-8(12)6(9)5-13-7-3-2-4-11(7)10/h2-4,6H,5,9H2,1H3
InChIKeyGSMRMXWZTCJHBX-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.02
Rot. Bonds

About 3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one

3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one (PubChem CID 129285577) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one.

Molecular Properties

Compound Name3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one
PubChem CID129285577
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one
SMILESCN1C(=O)C(N)CSc2cccn21
InChIInChI=1S/C8H11N3OS/c1-10-8(12)6(9)5-13-7-3-2-4-11(7)10/h2-4,6H,5,9H2,1H3
InChIKeyGSMRMXWZTCJHBX-UHFFFAOYSA-N
XLogP0.02
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one?
The IUPAC name of 3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one (CID 129285577) is 3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one.
What is the SMILES notation for 3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one?
The canonical SMILES for 3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one is CN1C(=O)C(N)CSc2cccn21.
What is the InChIKey of 3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one?
The InChIKey is GSMRMXWZTCJHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-10-8(12)6(9)5-13-7-3-2-4-11(7)10/h2-4,6H,5,9H2,1H3.
What are the key properties of 3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one?
3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one has a molecular weight of 197.26 g/mol, XLogP of 0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-4-one is sourced from PubChem (CID 129285577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).