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

C22H24N2O7S — CID 55404855

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)N2CCC(C)Sc3ccccc32)cc1OC
InChIInChI=1S/C22H24N2O7S/c1-4-30-19-12-17(24(27)28)15(11-18(19)29-3)22(26)31-13-21(25)23-10-9-14(2)32-20-8-6-5-7-16(20)23/h5-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeyXEJVSLSXWZWKRX-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.08
Rot. Bonds7

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

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 55404855) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID55404855
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)N2CCC(C)Sc3ccccc32)cc1OC
InChIInChI=1S/C22H24N2O7S/c1-4-30-19-12-17(24(27)28)15(11-18(19)29-3)22(26)31-13-21(25)23-10-9-14(2)32-20-8-6-5-7-16(20)23/h5-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeyXEJVSLSXWZWKRX-UHFFFAOYSA-N
XLogP4.08
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
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'}

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

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Launch Full Analysis

Related Compounds

(4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541546
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 55361990
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124779
[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] 2,3,4-trimethoxybenzoate
CID 16523905
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666246
[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] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393174
[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-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615360

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 55404855) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)N2CCC(C)Sc3ccccc32)cc1OC.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is XEJVSLSXWZWKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-4-30-19-12-17(24(27)28)15(11-18(19)29-3)22(26)31-13-21(25)23-10-9-14(2)32-20-8-6-5-7-16(20)23/h5-8,11-12,14H,4,9-10,13H2,1-3H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 460.51 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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] 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 55404855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).