4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid

C12H12INO2S — CID 166792223

IUPAC4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid
SMILESO=C(O)CC(Cc1csc2ccccc12)NI
InChIInChI=1S/C12H12INO2S/c13-14-9(6-12(15)16)5-8-7-17-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6H2,(H,15,16)
InChIKeyGSLPQOZKHPNTPP-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.23
Rot. Bonds5

About 4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid

4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid (PubChem CID 166792223) has the molecular formula C12H12INO2S and a molecular weight of 361.20 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid
PubChem CID166792223
Molecular FormulaC12H12INO2S
Molecular Weight361.20 g/mol
Exact Mass360.96
IUPAC Name4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid
SMILESO=C(O)CC(Cc1csc2ccccc12)NI
InChIInChI=1S/C12H12INO2S/c13-14-9(6-12(15)16)5-8-7-17-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6H2,(H,15,16)
InChIKeyGSLPQOZKHPNTPP-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
1-(1-benzothiophen-3-yl)-N-methylbutan-2-amine
CID 63738839
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxopropan-2-yl]acetamide
CID 87362441
(3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid
CID 54539852
1-(1-benzothiophen-3-yl)butan-2-ylhydrazine
CID 105201011
2-amino-3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116849978
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
(3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid;(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid
CID 162169953
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
1-(1-benzothiophen-3-yl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 63736738

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid?
The IUPAC name of 4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid (CID 166792223) is 4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid is O=C(O)CC(Cc1csc2ccccc12)NI.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid?
The InChIKey is GSLPQOZKHPNTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO2S/c13-14-9(6-12(15)16)5-8-7-17-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6H2,(H,15,16).
What are the key properties of 4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid?
4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid has a molecular weight of 361.20 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid is sourced from PubChem (CID 166792223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).