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

C21H22N2O4S — CID 16531091

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N2CCC(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)
InChIKeyMAJRKDURYUZOOS-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.72
Rot. Bonds4

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

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 16531091) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate
PubChem CID16531091
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N2CCC(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)
InChIKeyMAJRKDURYUZOOS-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate (CID 16531091) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCC(C)Sc3ccccc32)c1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is MAJRKDURYUZOOS-UHFFFAOYSA-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).
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate?
[2-(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-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 16531091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).