3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid

C14H17NO3S — CID 166263775

IUPAC3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid
SMILESCOc1ccc2sc(CNC(C)CC(=O)O)cc2c1
InChIInChI=1S/C14H17NO3S/c1-9(5-14(16)17)15-8-12-7-10-6-11(18-2)3-4-13(10)19-12/h3-4,6-7,9,15H,5,8H2,1-2H3,(H,16,17)
InChIKeyLXPLSWAVLXICSS-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.86
Rot. Bonds6

About 3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid

3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid (PubChem CID 166263775) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid
PubChem CID166263775
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid
SMILESCOc1ccc2sc(CNC(C)CC(=O)O)cc2c1
InChIInChI=1S/C14H17NO3S/c1-9(5-14(16)17)15-8-12-7-10-6-11(18-2)3-4-13(10)19-12/h3-4,6-7,9,15H,5,8H2,1-2H3,(H,16,17)
InChIKeyLXPLSWAVLXICSS-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methoxy-1-benzothiophen-2-yl)butanoic acid
CID 115004521
(5-methoxy-1-benzothiophen-2-yl)methanamine
CID 82605307
3-(thiophen-2-ylmethylamino)butanoic acid
CID 43536918
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 116926814
2,5-dimethoxy-1-benzothiophene
CID 69101358
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid
CID 20646788
5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258542

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid?
The IUPAC name of 3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid (CID 166263775) is 3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid?
The canonical SMILES for 3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid is COc1ccc2sc(CNC(C)CC(=O)O)cc2c1.
What is the InChIKey of 3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid?
The InChIKey is LXPLSWAVLXICSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(5-14(16)17)15-8-12-7-10-6-11(18-2)3-4-13(10)19-12/h3-4,6-7,9,15H,5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid?
3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-1-benzothiophen-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 166263775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).