ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

C18H16BrN3O3S — CID 55755581

IUPACethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1sccc1Br
InChIInChI=1S/C18H16BrN3O3S/c1-3-25-18(24)14-10(2)20-12-6-4-5-7-13(12)21-16(14)22-17(23)15-11(19)8-9-26-15/h4-9,20H,3H2,1-2H3,(H,21,22,23)
InChIKeyQWPMRJHFMSDGJF-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.23
Rot. Bonds3

About ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 55755581) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID55755581
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Nameethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1sccc1Br
InChIInChI=1S/C18H16BrN3O3S/c1-3-25-18(24)14-10(2)20-12-6-4-5-7-13(12)21-16(14)22-17(23)15-11(19)8-9-26-15/h4-9,20H,3H2,1-2H3,(H,21,22,23)
InChIKeyQWPMRJHFMSDGJF-UHFFFAOYSA-N
XLogP4.23
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 52532677
ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55427242
ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55537125
ethyl 2-methyl-4-[(4-methylsulfonylbenzoyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55339734
ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 71904405
ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 7765707
ethyl 4-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55413279
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
ethyl 4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55395775
ethyl 4-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55770358
ethyl 2-methyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55388547
ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55371049

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (CID 55755581) is ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1sccc1Br.
What is the InChIKey of ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is QWPMRJHFMSDGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c1-3-25-18(24)14-10(2)20-12-6-4-5-7-13(12)21-16(14)22-17(23)15-11(19)8-9-26-15/h4-9,20H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 434.32 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 55755581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).