(12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione

C14H15NO2S — CID 12767337

IUPAC(12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione
SMILESCC1CSC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C14H15NO2S/c1-9-8-18-14(17)12-6-10-4-2-3-5-11(10)7-15(12)13(9)16/h2-5,9,12H,6-8H2,1H3/t9?,12-/m0/s1
InChIKeyGWSDRJYGBYCJNK-ACGXKRRESA-N
MW261.35 g/mol
LogP1.85
Rot. Bonds

About (12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione

(12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione (PubChem CID 12767337) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is (12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione.

Molecular Properties

Compound Name(12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione
PubChem CID12767337
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name(12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione
SMILESCC1CSC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C14H15NO2S/c1-9-8-18-14(17)12-6-10-4-2-3-5-11(10)7-15(12)13(9)16/h2-5,9,12H,6-8H2,1H3/t9?,12-/m0/s1
InChIKeyGWSDRJYGBYCJNK-ACGXKRRESA-N
XLogP1.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione?
The IUPAC name of (12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione (CID 12767337) is (12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione.
What is the SMILES notation for (12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione?
The canonical SMILES for (12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione is CC1CSC(=O)[C@@H]2Cc3ccccc3CN2C1=O.
What is the InChIKey of (12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione?
The InChIKey is GWSDRJYGBYCJNK-ACGXKRRESA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-8-18-14(17)12-6-10-4-2-3-5-11(10)7-15(12)13(9)16/h2-5,9,12H,6-8H2,1H3/t9?,12-/m0/s1.
What are the key properties of (12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione?
(12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione has a molecular weight of 261.35 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione is sourced from PubChem (CID 12767337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).