[(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide

C26H26BrN3O6S — CID 70381623

IUPAC[(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide
SMILESBr.CNCCN1C(=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C26H25N3O6S.BrH/c1-27-15-16-28-21-5-3-4-6-22(21)36-24(17-9-13-20(34-2)14-10-17)23(25(28)30)35-26(31)18-7-11-19(12-8-18)29(32)33;/h3-14,23-24,27H,15-16H2,1-2H3;1H/t23-,24+;/m0./s1
InChIKeyQZJCULONRXFBBH-KZDWWKKTSA-N
MW588.48 g/mol
LogP4.81
Rot. Bonds8

About [(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide

[(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide (PubChem CID 70381623) has the molecular formula C26H26BrN3O6S and a molecular weight of 588.48 g/mol. Its IUPAC name is [(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide.

Molecular Properties

Compound Name[(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide
PubChem CID70381623
Molecular FormulaC26H26BrN3O6S
Molecular Weight588.48 g/mol
Exact Mass587.07
IUPAC Name[(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide
SMILESBr.CNCCN1C(=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C26H25N3O6S.BrH/c1-27-15-16-28-21-5-3-4-6-22(21)36-24(17-9-13-20(34-2)14-10-17)23(25(28)30)35-26(31)18-7-11-19(12-8-18)29(32)33;/h3-14,23-24,27H,15-16H2,1-2H3;1H/t23-,24+;/m0./s1
InChIKeyQZJCULONRXFBBH-KZDWWKKTSA-N
XLogP4.81
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide?
The IUPAC name of [(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide (CID 70381623) is [(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide.
What is the SMILES notation for [(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide?
The canonical SMILES for [(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide is Br.CNCCN1C(=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(OC)cc2)Sc2ccccc21.
What is the InChIKey of [(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide?
The InChIKey is QZJCULONRXFBBH-KZDWWKKTSA-N. The full InChI is InChI=1S/C26H25N3O6S.BrH/c1-27-15-16-28-21-5-3-4-6-22(21)36-24(17-9-13-20(34-2)14-10-17)23(25(28)30)35-26(31)18-7-11-19(12-8-18)29(32)33;/h3-14,23-24,27H,15-16H2,1-2H3;1H/t23-,24+;/m0./s1.
What are the key properties of [(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide?
[(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide has a molecular weight of 588.48 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate;hydrobromide is sourced from PubChem (CID 70381623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).