2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H18BrNO2S2 — CID 82686399

IUPAC2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=S1(=O)CCC(NC2CCCc3sc(Br)cc32)CC1
InChIInChI=1S/C13H18BrNO2S2/c14-13-8-10-11(2-1-3-12(10)18-13)15-9-4-6-19(16,17)7-5-9/h8-9,11,15H,1-7H2
InChIKeyRCNZQMALDCZUBZ-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.05
Rot. Bonds2

About 2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686399) has the molecular formula C13H18BrNO2S2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686399
Molecular FormulaC13H18BrNO2S2
Molecular Weight364.33 g/mol
Exact Mass363.00
IUPAC Name2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=S1(=O)CCC(NC2CCCc3sc(Br)cc32)CC1
InChIInChI=1S/C13H18BrNO2S2/c14-13-8-10-11(2-1-3-12(10)18-13)15-9-4-6-19(16,17)7-5-9/h8-9,11,15H,1-7H2
InChIKeyRCNZQMALDCZUBZ-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-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

2-bromo-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686248
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]cyclobutan-1-ol
CID 82690357
2-bromo-N-(4-ethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689671
N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine
CID 82690392
2-bromo-N-(3-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687386
5-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-methylpiperidin-2-one
CID 82690207
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686194
N-cyclopropyl-2-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 83910674
2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107571973
4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid
CID 82690234
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029
2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 113479751

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686399) is 2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is O=S1(=O)CCC(NC2CCCc3sc(Br)cc32)CC1.
What is the InChIKey of 2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is RCNZQMALDCZUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S2/c14-13-8-10-11(2-1-3-12(10)18-13)15-9-4-6-19(16,17)7-5-9/h8-9,11,15H,1-7H2.
What are the key properties of 2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 364.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1-dioxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).