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

C21H22N2O4S — CID 8821003

IUPAC[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N2CC[C@H](C)Sc3ccccc32)c1
InChIInChI=1S/C21H22N2O4S/c1-14-10-11-23(18-8-3-4-9-19(18)28-14)20(25)13-27-21(26)16-6-5-7-17(12-16)22-15(2)24/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyMAJRKDURYUZOOS-AWEZNQCLSA-N
MW398.48 g/mol
LogP3.72
Rot. Bonds4

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

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 8821003) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID8821003
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N2CC[C@H](C)Sc3ccccc32)c1
InChIInChI=1S/C21H22N2O4S/c1-14-10-11-23(18-8-3-4-9-19(18)28-14)20(25)13-27-21(26)16-6-5-7-17(12-16)22-15(2)24/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyMAJRKDURYUZOOS-AWEZNQCLSA-N
XLogP3.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 16531091
[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-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873397
2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51183128
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012141
[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-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029158
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
[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-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 55361990

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate (CID 8821003) is [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)N2CC[C@H](C)Sc3ccccc32)c1.
What is the InChIKey of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is MAJRKDURYUZOOS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14-10-11-23(18-8-3-4-9-19(18)28-14)20(25)13-27-21(26)16-6-5-7-17(12-16)22-15(2)24/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate?
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 398.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 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] 3-acetamidobenzoate is sourced from PubChem (CID 8821003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).