4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid

C12H16BrNO2S — CID 82690234

IUPAC4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H16BrNO2S/c13-11-7-8-9(3-1-4-10(8)17-11)14-6-2-5-12(15)16/h7,9,14H,1-6H2,(H,15,16)
InChIKeyFJHGQZNEDQKEFH-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.34
Rot. Bonds5

About 4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid

4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid (PubChem CID 82690234) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid
PubChem CID82690234
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H16BrNO2S/c13-11-7-8-9(3-1-4-10(8)17-11)14-6-2-5-12(15)16/h7,9,14H,1-6H2,(H,15,16)
InChIKeyFJHGQZNEDQKEFH-UHFFFAOYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686194
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-cyclopropylpropanamide
CID 82690361
2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687505
2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689816
N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 82012032
2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690126
ethyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetate
CID 82690453
2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114187463
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690466
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol
CID 114153790

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid (CID 82690234) is 4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid is O=C(O)CCCNC1CCCc2sc(Br)cc21.
What is the InChIKey of 4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid?
The InChIKey is FJHGQZNEDQKEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-11-7-8-9(3-1-4-10(8)17-11)14-6-2-5-12(15)16/h7,9,14H,1-6H2,(H,15,16).
What are the key properties of 4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid?
4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid has a molecular weight of 318.24 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid is sourced from PubChem (CID 82690234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).