3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid

C12H13NO3S — CID 117381131

IUPAC3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid
SMILESCOc1ccc(C(N)CC(=O)O)c2ccsc12
InChIInChI=1S/C12H13NO3S/c1-16-10-3-2-7(9(13)6-11(14)15)8-4-5-17-12(8)10/h2-5,9H,6,13H2,1H3,(H,14,15)
InChIKeyDIBOHOWDQLPJHE-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.38
Rot. Bonds4

About 3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid

3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid (PubChem CID 117381131) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid
PubChem CID117381131
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid
SMILESCOc1ccc(C(N)CC(=O)O)c2ccsc12
InChIInChI=1S/C12H13NO3S/c1-16-10-3-2-7(9(13)6-11(14)15)8-4-5-17-12(8)10/h2-5,9H,6,13H2,1H3,(H,14,15)
InChIKeyDIBOHOWDQLPJHE-UHFFFAOYSA-N
XLogP2.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-2-(7-methoxy-1-benzothiophen-4-yl)acetate
CID 117383636
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117350559
5-amino-3-methyl-5-(2,3,4-trimethoxyphenyl)pentanoic acid
CID 62942194
4,7-dimethoxy-1-benzothiophene
CID 11095506
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
CID 29059945
3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117385433
3-amino-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 16642007
(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 9152418
3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 117355526

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid?
The IUPAC name of 3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid (CID 117381131) is 3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid is COc1ccc(C(N)CC(=O)O)c2ccsc12.
What is the InChIKey of 3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid?
The InChIKey is DIBOHOWDQLPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-16-10-3-2-7(9(13)6-11(14)15)8-4-5-17-12(8)10/h2-5,9H,6,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid?
3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid has a molecular weight of 251.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid is sourced from PubChem (CID 117381131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).