ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

C14H18BrNO4S2 — CID 75114897

IUPACethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)C1CSCCS(=O)(=O)N1Cc1ccccc1Br
InChIInChI=1S/C14H18BrNO4S2/c1-2-20-14(17)13-10-21-7-8-22(18,19)16(13)9-11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3
InChIKeyDYFQNZCRHOVVKV-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (PubChem CID 75114897) has the molecular formula C14H18BrNO4S2 and a molecular weight of 408.34 g/mol. Its IUPAC name is ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
PubChem CID75114897
Molecular FormulaC14H18BrNO4S2
Molecular Weight408.34 g/mol
Exact Mass406.99
IUPAC Nameethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)C1CSCCS(=O)(=O)N1Cc1ccccc1Br
InChIInChI=1S/C14H18BrNO4S2/c1-2-20-14(17)13-10-21-7-8-22(18,19)16(13)9-11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3
InChIKeyDYFQNZCRHOVVKV-UHFFFAOYSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate 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

Ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359659
ethyl (3R)-2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 45479952
ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate
CID 51359584
Ethyl 2-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359655
methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate
CID 44602037
Ethyl 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359654
Ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359661
5-[(2-Bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011645
Ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359650
Ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359660
ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 53240215
ethyl (3R)-2-benzyl-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 60156736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The IUPAC name of ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (CID 75114897) is ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is CCOC(=O)C1CSCCS(=O)(=O)N1Cc1ccccc1Br.
What is the InChIKey of ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The InChIKey is DYFQNZCRHOVVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S2/c1-2-20-14(17)13-10-21-7-8-22(18,19)16(13)9-11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3.
What are the key properties of ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate has a molecular weight of 408.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is sourced from PubChem (CID 75114897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).