[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

C20H21NO4S2 — CID 11927316

IUPAC[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[C@@H]1CCN(C(=O)COC(=O)c2ccccc2[S@@](C)=O)c2ccccc2S1
InChIInChI=1S/C20H21NO4S2/c1-14-11-12-21(16-8-4-5-9-17(16)26-14)19(22)13-25-20(23)15-7-3-6-10-18(15)27(2)24/h3-10,14H,11-13H2,1-2H3/t14-,27-/m1/s1
InChIKeyVOSDQEYBWPNBPQ-LOKFHWFJSA-N
MW403.53 g/mol
LogP3.50
Rot. Bonds4

About [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11927316) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11927316
Molecular FormulaC20H21NO4S2
Molecular Weight403.53 g/mol
Exact Mass403.09
IUPAC Name[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[C@@H]1CCN(C(=O)COC(=O)c2ccccc2[S@@](C)=O)c2ccccc2S1
InChIInChI=1S/C20H21NO4S2/c1-14-11-12-21(16-8-4-5-9-17(16)26-14)19(22)13-25-20(23)15-7-3-6-10-18(15)27(2)24/h3-10,14H,11-13H2,1-2H3/t14-,27-/m1/s1
InChIKeyVOSDQEYBWPNBPQ-LOKFHWFJSA-N
XLogP3.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724499
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529815
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 46627584
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523905
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393174
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 51968073
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483416
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483415
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 55665601

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (CID 11927316) is [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is C[C@@H]1CCN(C(=O)COC(=O)c2ccccc2[S@@](C)=O)c2ccccc2S1.
What is the InChIKey of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is VOSDQEYBWPNBPQ-LOKFHWFJSA-N. The full InChI is InChI=1S/C20H21NO4S2/c1-14-11-12-21(16-8-4-5-9-17(16)26-14)19(22)13-25-20(23)15-7-3-6-10-18(15)27(2)24/h3-10,14H,11-13H2,1-2H3/t14-,27-/m1/s1.
What are the key properties of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 403.53 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).