methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate

C14H13NO3S — CID 95988684

IUPACmethyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate
SMILESCOC(=O)[C@@H]1CCSC=C2c3ccccc3C(=O)N21
InChIInChI=1S/C14H13NO3S/c1-18-14(17)11-6-7-19-8-12-9-4-2-3-5-10(9)13(16)15(11)12/h2-5,8,11H,6-7H2,1H3/t11-/m0/s1
InChIKeyRKIYNFVJAUSSDL-NSHDSACASA-N
MW275.33 g/mol
LogP2.12
Rot. Bonds1

About methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate

methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate (PubChem CID 95988684) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate
PubChem CID95988684
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Namemethyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate
SMILESCOC(=O)[C@@H]1CCSC=C2c3ccccc3C(=O)N21
InChIInChI=1S/C14H13NO3S/c1-18-14(17)11-6-7-19-8-12-9-4-2-3-5-10(9)13(16)15(11)12/h2-5,8,11H,6-7H2,1H3/t11-/m0/s1
InChIKeyRKIYNFVJAUSSDL-NSHDSACASA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (9E)-3,17-dioxo-8-thia-1,4-diazatricyclo[8.7.0.011,16]heptadeca-9,11,13,15-tetraene-5-carboxylate
CID 10065343
methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate
CID 10760986
3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate
CID 162341751
methyl (4R)-3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3-thiazolidine-4-carboxylate
CID 95989117
methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate
CID 146254122
2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate
CID 178202360
methyl (2S)-1-[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 155279562
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 25483428
methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate
CID 102462719
cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate
CID 23249081

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate?
The IUPAC name of methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate (CID 95988684) is methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate.
What is the SMILES notation for methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate?
The canonical SMILES for methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate is COC(=O)[C@@H]1CCSC=C2c3ccccc3C(=O)N21.
What is the InChIKey of methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate?
The InChIKey is RKIYNFVJAUSSDL-NSHDSACASA-N. The full InChI is InChI=1S/C14H13NO3S/c1-18-14(17)11-6-7-19-8-12-9-4-2-3-5-10(9)13(16)15(11)12/h2-5,8,11H,6-7H2,1H3/t11-/m0/s1.
What are the key properties of methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate?
methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate has a molecular weight of 275.33 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate is sourced from PubChem (CID 95988684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).