7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C14H10Br2N2O2S — CID 61095893

IUPAC7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(C(Br)c3ccc(Br)s3)ccc2N1
InChIInChI=1S/C14H10Br2N2O2S/c15-11-4-3-10(21-11)14(16)7-1-2-8-9(5-7)18-13(20)6-12(19)17-8/h1-5,14H,6H2,(H,17,19)(H,18,20)
InChIKeyLMAXLCGJTHDBHM-UHFFFAOYSA-N
MW430.12 g/mol
LogP4.28
Rot. Bonds2

About 7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 61095893) has the molecular formula C14H10Br2N2O2S and a molecular weight of 430.12 g/mol. Its IUPAC name is 7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID61095893
Molecular FormulaC14H10Br2N2O2S
Molecular Weight430.12 g/mol
Exact Mass427.88
IUPAC Name7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(C(Br)c3ccc(Br)s3)ccc2N1
InChIInChI=1S/C14H10Br2N2O2S/c15-11-4-3-10(21-11)14(16)7-1-2-8-9(5-7)18-13(20)6-12(19)17-8/h1-5,14H,6H2,(H,17,19)(H,18,20)
InChIKeyLMAXLCGJTHDBHM-UHFFFAOYSA-N
XLogP4.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.12
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-[amino-(5-bromofuran-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 43464423
6-[bromo-(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096318
5-[bromo-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one
CID 65238601
molecular hydrogen;7-propan-2-yl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 176993371
7-(1-chloro-2-cyclopropylpropyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 83147844
6-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 79996839
2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene
CID 63444428
5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294466
7-[chloro(cyclopentyl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61085972
5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-1,3-dihydroindol-2-one
CID 61098131
7-[furan-2-yl(hydroxy)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61086743
5-[bromo(1,3-dihydro-2-benzofuran-5-yl)methyl]-1,3-dihydroindol-2-one
CID 63744714

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 61095893) is 7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is O=C1CC(=O)Nc2cc(C(Br)c3ccc(Br)s3)ccc2N1.
What is the InChIKey of 7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is LMAXLCGJTHDBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O2S/c15-11-4-3-10(21-11)14(16)7-1-2-8-9(5-7)18-13(20)6-12(19)17-8/h1-5,14H,6H2,(H,17,19)(H,18,20).
What are the key properties of 7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 430.12 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(5-bromothiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 61095893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).