2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

C19H21N3O4S — CID 41038476

IUPAC2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1NCC(=O)N1CC[C@H](C)Sc2ccccc21
InChIInChI=1S/C19H21N3O4S/c1-13-9-10-21(16-5-3-4-6-18(16)27-13)19(23)12-20-15-11-14(22(24)25)7-8-17(15)26-2/h3-8,11,13,20H,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyMOVYDBJJOGJHSA-ZDUSSCGKSA-N
MW387.46 g/mol
LogP3.93
Rot. Bonds5

About 2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (PubChem CID 41038476) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
PubChem CID41038476
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1NCC(=O)N1CC[C@H](C)Sc2ccccc21
InChIInChI=1S/C19H21N3O4S/c1-13-9-10-21(16-5-3-4-6-18(16)27-13)19(23)12-20-15-11-14(22(24)25)7-8-17(15)26-2/h3-8,11,13,20H,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyMOVYDBJJOGJHSA-ZDUSSCGKSA-N
XLogP3.93
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 33164881
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404855
2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51183128
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523905
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
N-(2-methoxy-5-nitrophenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 4818734
N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide
CID 43016017
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 55361990
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742079
2-(2-methoxy-5-nitroanilino)-N-(2-phenylethyl)acetamide
CID 33173643

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The IUPAC name of 2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (CID 41038476) is 2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.
What is the SMILES notation for 2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The canonical SMILES for 2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is COc1ccc([N+](=O)[O-])cc1NCC(=O)N1CC[C@H](C)Sc2ccccc21.
What is the InChIKey of 2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The InChIKey is MOVYDBJJOGJHSA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-9-10-21(16-5-3-4-6-18(16)27-13)19(23)12-20-15-11-14(22(24)25)7-8-17(15)26-2/h3-8,11,13,20H,9-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone has a molecular weight of 387.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is sourced from PubChem (CID 41038476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).