benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate

C19H21BrN2O5S — CID 145355509

IUPACbenzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate
SMILESCOC(C)=O.Cc1sc2c(c1Br)CN(C(=O)OCc1ccccc1)CC(=O)N2
InChIInChI=1S/C16H15BrN2O3S.C3H6O2/c1-10-14(17)12-7-19(8-13(20)18-15(12)23-10)16(21)22-9-11-5-3-2-4-6-11;1-3(4)5-2/h2-6H,7-9H2,1H3,(H,18,20);1-2H3
InChIKeyPGUGHZJTYKDOPN-UHFFFAOYSA-N
MW469.36 g/mol
LogP4.09
Rot. Bonds2

About benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate

benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate (PubChem CID 145355509) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate.

Molecular Properties

Compound Namebenzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate
PubChem CID145355509
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Namebenzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate
SMILESCOC(C)=O.Cc1sc2c(c1Br)CN(C(=O)OCc1ccccc1)CC(=O)N2
InChIInChI=1S/C16H15BrN2O3S.C3H6O2/c1-10-14(17)12-7-19(8-13(20)18-15(12)23-10)16(21)22-9-11-5-3-2-4-6-11;1-3(4)5-2/h2-6H,7-9H2,1H3,(H,18,20);1-2H3
InChIKeyPGUGHZJTYKDOPN-UHFFFAOYSA-N
XLogP4.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 59379596
benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate
CID 130357718
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate
CID 163794295
benzyl piperidine-1-carboxylate
CID 158057698
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 3-(4-acetylphenyl)-3-hydroxyazetidine-1-carboxylate
CID 71680317
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 1-methyl-3-oxo-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 112547120
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619
benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate
CID 168875423
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate?
The IUPAC name of benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate (CID 145355509) is benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate.
What is the SMILES notation for benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate?
The canonical SMILES for benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate is COC(C)=O.Cc1sc2c(c1Br)CN(C(=O)OCc1ccccc1)CC(=O)N2.
What is the InChIKey of benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate?
The InChIKey is PGUGHZJTYKDOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S.C3H6O2/c1-10-14(17)12-7-19(8-13(20)18-15(12)23-10)16(21)22-9-11-5-3-2-4-6-11;1-3(4)5-2/h2-6H,7-9H2,1H3,(H,18,20);1-2H3.
What are the key properties of benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate?
benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate has a molecular weight of 469.36 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate is sourced from PubChem (CID 145355509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).