7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

C10H12BrNO2S — CID 43345411

IUPAC7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESNC1CCCS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C10H12BrNO2S/c11-7-3-4-10-8(6-7)9(12)2-1-5-15(10,13)14/h3-4,6,9H,1-2,5,12H2
InChIKeyMTDWFILFVWGATB-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.02
Rot. Bonds

About 7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (PubChem CID 43345411) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.

Molecular Properties

Compound Name7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
PubChem CID43345411
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESNC1CCCS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C10H12BrNO2S/c11-7-3-4-10-8(6-7)9(12)2-1-5-15(10,13)14/h3-4,6,9H,1-2,5,12H2
InChIKeyMTDWFILFVWGATB-UHFFFAOYSA-N
XLogP2.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine 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

7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43155239
(4S)-7-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 131128665
(4R)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 28947359
(1R)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine
CID 71416765
5-bromo-N-ethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43539624
7-bromo-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417625
6-bromo-2,3-dihydro-1H-inden-1-amine;methanamine
CID 174570808
6-bromo-3-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539635
(1R,2R)-1-amino-7-bromo-1,2,3,4-tetrahydronaphthalen-2-ol
CID 67280135
4-bromo-2-cyclopentylphenol
CID 23090734
6-bromo-N-cyclopropyl-2-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43539638
(1S)-7-bromo-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-amine
CID 130742780

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The IUPAC name of 7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (CID 43345411) is 7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.
What is the SMILES notation for 7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The canonical SMILES for 7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is NC1CCCS(=O)(=O)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The InChIKey is MTDWFILFVWGATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c11-7-3-4-10-8(6-7)9(12)2-1-5-15(10,13)14/h3-4,6,9H,1-2,5,12H2.
What are the key properties of 7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine has a molecular weight of 290.18 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is sourced from PubChem (CID 43345411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).