ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate

C20H20N2O5S — CID 24541475

IUPACethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCC(C)Sc3ccccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O5S/c1-3-27-20(24)15-10-14(11-16(12-15)22(25)26)19(23)21-9-8-13(2)28-18-7-5-4-6-17(18)21/h4-7,10-13H,3,8-9H2,1-2H3
InChIKeyMUWLSNUTKSQPNS-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.30
Rot. Bonds4

About ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate

ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate (PubChem CID 24541475) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate
PubChem CID24541475
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Nameethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCC(C)Sc3ccccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O5S/c1-3-27-20(24)15-10-14(11-16(12-15)22(25)26)19(23)21-9-8-13(2)28-18-7-5-4-6-17(18)21/h4-7,10-13H,3,8-9H2,1-2H3
InChIKeyMUWLSNUTKSQPNS-UHFFFAOYSA-N
XLogP4.30
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.30
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-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-nitrophenyl)methanone
CID 60596481
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 55361990
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
(4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541546
ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 34864834
ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
CID 51337947
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860567
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404855
ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate
CID 55671779
ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 43010601
1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632437

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate?
The IUPAC name of ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate (CID 24541475) is ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N2CCC(C)Sc3ccccc32)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate?
The InChIKey is MUWLSNUTKSQPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-27-20(24)15-10-14(11-16(12-15)22(25)26)19(23)21-9-8-13(2)28-18-7-5-4-6-17(18)21/h4-7,10-13H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate?
ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate has a molecular weight of 400.46 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate is sourced from PubChem (CID 24541475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).