[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate

C22H21NO4S — CID 8746301

IUPAC[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESC[C@H]1CCN(C(=O)COC(=O)C2=Cc3ccccc3OC2)c2ccccc2S1
InChIInChI=1S/C22H21NO4S/c1-15-10-11-23(18-7-3-5-9-20(18)28-15)21(24)14-27-22(25)17-12-16-6-2-4-8-19(16)26-13-17/h2-9,12,15H,10-11,13-14H2,1H3/t15-/m0/s1
InChIKeyGFZVDPQDCWEEKY-HNNXBMFYSA-N
MW395.48 g/mol
LogP3.92
Rot. Bonds3

About [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 8746301) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID8746301
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESC[C@H]1CCN(C(=O)COC(=O)C2=Cc3ccccc3OC2)c2ccccc2S1
InChIInChI=1S/C22H21NO4S/c1-15-10-11-23(18-7-3-5-9-20(18)28-15)21(24)14-27-22(25)17-12-16-6-2-4-8-19(16)26-13-17/h2-9,12,15H,10-11,13-14H2,1H3/t15-/m0/s1
InChIKeyGFZVDPQDCWEEKY-HNNXBMFYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate 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] 1,3-benzodioxole-5-carboxylate
CID 8012141
(2-oxo-2-phenothiazin-10-ylethyl) 2H-chromene-3-carboxylate
CID 8742264
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 47007517
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861537
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 46610035
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873397
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55481101
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483415
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483416

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate (CID 8746301) is [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate is C[C@H]1CCN(C(=O)COC(=O)C2=Cc3ccccc3OC2)c2ccccc2S1.
What is the InChIKey of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is GFZVDPQDCWEEKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-15-10-11-23(18-7-3-5-9-20(18)28-15)21(24)14-27-22(25)17-12-16-6-2-4-8-19(16)26-13-17/h2-9,12,15H,10-11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8746301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).