ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate

C19H21BrN2O2S — CID 22991960

IUPACethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate
SMILESCCOC(=O)CN1Sc2cc(Br)ccc2NCC1Cc1ccccc1
InChIInChI=1S/C19H21BrN2O2S/c1-2-24-19(23)13-22-16(10-14-6-4-3-5-7-14)12-21-17-9-8-15(20)11-18(17)25-22/h3-9,11,16,21H,2,10,12-13H2,1H3
InChIKeyLTBGPJDXERQINX-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.36
Rot. Bonds5

About ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate

ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate (PubChem CID 22991960) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate
PubChem CID22991960
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Nameethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate
SMILESCCOC(=O)CN1Sc2cc(Br)ccc2NCC1Cc1ccccc1
InChIInChI=1S/C19H21BrN2O2S/c1-2-24-19(23)13-22-16(10-14-6-4-3-5-7-14)12-21-17-9-8-15(20)11-18(17)25-22/h3-9,11,16,21H,2,10,12-13H2,1H3
InChIKeyLTBGPJDXERQINX-UHFFFAOYSA-N
XLogP4.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide
CID 69125329
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
2-benzyl-3,4-dihydro-2H-quinoxaline-1-carboxylic acid
CID 175563669
ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
ethyl 2-(6,7-dibromo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl)acetate
CID 11014382
ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 3840634
7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84636914
ethyl 2-[(2R)-4-benzyl-2-(phenylmethoxymethyl)piperazin-1-yl]acetate
CID 58007099
ethyl 2-[(2R,4R)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 6348233
ethyl 2-[3-(benzylamino)thietan-3-yl]acetate
CID 90202528
benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
CID 175268961
ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 100621108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate?
The IUPAC name of ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate (CID 22991960) is ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate is CCOC(=O)CN1Sc2cc(Br)ccc2NCC1Cc1ccccc1.
What is the InChIKey of ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate?
The InChIKey is LTBGPJDXERQINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-2-24-19(23)13-22-16(10-14-6-4-3-5-7-14)12-21-17-9-8-15(20)11-18(17)25-22/h3-9,11,16,21H,2,10,12-13H2,1H3.
What are the key properties of ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate?
ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate has a molecular weight of 421.36 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzyl-8-bromo-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)acetate is sourced from PubChem (CID 22991960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).