methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C19H22N2O4S — CID 124788612

IUPACmethyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C19H22N2O4S/c1-25-19(24)15-9-11-4-2-3-5-14(11)21(15)18(23)12-6-7-16-13(8-12)20-17(22)10-26-16/h6-8,11,14-15H,2-5,9-10H2,1H3,(H,20,22)/t11-,14+,15-/m0/s1
InChIKeyDDSOHKCJCCGCFJ-GLQYFDAESA-N
MW374.46 g/mol
LogP2.68
Rot. Bonds2

About methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124788612) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124788612
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C19H22N2O4S/c1-25-19(24)15-9-11-4-2-3-5-14(11)21(15)18(23)12-6-7-16-13(8-12)20-17(22)10-26-16/h6-8,11,14-15H,2-5,9-10H2,1H3,(H,20,22)/t11-,14+,15-/m0/s1
InChIKeyDDSOHKCJCCGCFJ-GLQYFDAESA-N
XLogP2.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl 1-[6-(cyclopropylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71937442
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239097
N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide
CID 55965831
N-(cyclohexylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712276
methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51075508
6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 42408045
methyl (2S,3aR,7aR)-1-[4-(ethylamino)-3-nitrobenzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124726512
cyclohexylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239139
1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-4-carboxamide
CID 110764904
6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 61411079

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124788612) is methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is DDSOHKCJCCGCFJ-GLQYFDAESA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-19(24)15-9-11-4-2-3-5-14(11)21(15)18(23)12-6-7-16-13(8-12)20-17(22)10-26-16/h6-8,11,14-15H,2-5,9-10H2,1H3,(H,20,22)/t11-,14+,15-/m0/s1.
What are the key properties of methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aR)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124788612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).