2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid

C16H18BrNO2S — CID 120509573

IUPAC2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(-c2ccccc2Br)s1)C(=O)O
InChIInChI=1S/C16H18BrNO2S/c1-2-5-14(16(19)20)18-10-11-8-9-15(21-11)12-6-3-4-7-13(12)17/h3-4,6-9,14,18H,2,5,10H2,1H3,(H,19,20)
InChIKeyTYLXQNOQUVNGHW-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.52
Rot. Bonds7

About 2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid

2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid (PubChem CID 120509573) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid
PubChem CID120509573
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(-c2ccccc2Br)s1)C(=O)O
InChIInChI=1S/C16H18BrNO2S/c1-2-5-14(16(19)20)18-10-11-8-9-15(21-11)12-6-3-4-7-13(12)17/h3-4,6-9,14,18H,2,5,10H2,1H3,(H,19,20)
InChIKeyTYLXQNOQUVNGHW-UHFFFAOYSA-N
XLogP4.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
CID 120510284
2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
CID 120510226
2-(2,6-dibromoanilino)pentanoic acid
CID 107598874
(2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid
CID 120511126
(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510899
2-[[5-(3-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510018
N-[2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]ethyl]methanesulfonamide
CID 49463628
(2S)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120510995
(2R)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120511455
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
CID 66525799
(2R)-2-(benzylamino)hexanoic acid
CID 129366307

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid?
The IUPAC name of 2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid (CID 120509573) is 2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid.
What is the SMILES notation for 2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid?
The canonical SMILES for 2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid is CCCC(NCc1ccc(-c2ccccc2Br)s1)C(=O)O.
What is the InChIKey of 2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid?
The InChIKey is TYLXQNOQUVNGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-2-5-14(16(19)20)18-10-11-8-9-15(21-11)12-6-3-4-7-13(12)17/h3-4,6-9,14,18H,2,5,10H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid?
2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid has a molecular weight of 368.30 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid is sourced from PubChem (CID 120509573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).