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

C14H15NO2S — CID 12767335

IUPAC(4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione
SMILESC[C@@H]1CSC(=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+/m1/s1
InChIKeyGWSDRJYGBYCJNK-SKDRFNHKSA-N
MW261.35 g/mol
LogP1.85
Rot. Bonds

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

(4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione (PubChem CID 12767335) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is (4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione.

Molecular Properties

Compound Name(4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione
PubChem CID12767335
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name(4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione
SMILESC[C@@H]1CSC(=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+/m1/s1
InChIKeyGWSDRJYGBYCJNK-SKDRFNHKSA-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'}

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

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Launch Full Analysis

Related Compounds

(R,S)S 2-(3-Acetylsulfanyl-2-methyl-propionyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 12883918
1-(3,4-dihydro-1H-isoquinolin-2-yl)-7-sulfanylheptan-1-one
CID 89464167
(3S)-N-[(2S)-1-(cyclohexylamino)-4-(methylsulfanyl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7633446
(4R,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione
CID 12767336
(12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione
CID 12767337
(1,4)Diazepino(7,1-a)isoquinolin-5(2H)-one, 1,3,4,7,8,12b-hexahydro-3-(cyclohexylcarbonyl)-
CID 604360
(3S)-N-[(2S)-1-(cyclopentylamino)-4-(methylsulfanyl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7633366
2-(Thiane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547378
2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione
CID 510454
(3S,11aR)-3,11a-dimethyl-6,11-dihydro-[1,4]thiazino[4,3-b]isoquinoline-1,4-dione
CID 13599172
Thioacetic acid S-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxo-propyl] ester
CID 44301410
1-(Azepane-1-carbonyl)-2-ethyl-1,2,3,4-tetrahydroisoquinolin-3-one
CID 53147529

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione?
The IUPAC name of (4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione (CID 12767335) is (4S,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 (4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione?
The canonical SMILES for (4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione is C[C@@H]1CSC(=O)[C@@H]2Cc3ccccc3CN2C1=O.
What is the InChIKey of (4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione?
The InChIKey is GWSDRJYGBYCJNK-SKDRFNHKSA-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+/m1/s1.
What are the key properties of (4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione?
(4S,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 (4S,12aS)-4-methyl-4,7,12,12a-tetrahydro-3H-[1,4]thiazepino[4,3-b]isoquinoline-1,5-dione is sourced from PubChem (CID 12767335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).