(4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C20H22N2O5S — CID 24541546

IUPAC(4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(C)Sc3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O5S/c1-4-27-18-12-16(22(24)25)14(11-17(18)26-3)20(23)21-10-9-13(2)28-19-8-6-5-7-15(19)21/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyWBZIOZFEJQRXSF-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.53
Rot. Bonds5

About (4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

(4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 24541546) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name(4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID24541546
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(C)Sc3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O5S/c1-4-27-18-12-16(22(24)25)14(11-17(18)26-3)20(23)21-10-9-13(2)28-19-8-6-5-7-15(19)21/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyWBZIOZFEJQRXSF-UHFFFAOYSA-N
XLogP4.53
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
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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Related Compounds

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404855
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 55361990
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate
CID 24541475
(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874204
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41038476
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55751741

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of (4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 24541546) is (4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for (4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for (4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is CCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(C)Sc3ccccc32)cc1OC.
What is the InChIKey of (4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is WBZIOZFEJQRXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-4-27-18-12-16(22(24)25)14(11-17(18)26-3)20(23)21-10-9-13(2)28-19-8-6-5-7-15(19)21/h5-8,11-13H,4,9-10H2,1-3H3.
What are the key properties of (4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
(4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 402.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 24541546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).