2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid

C12H12ClNO3S — CID 88585926

IUPAC2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid
SMILESC=S1(=O)C=C(CC(N)C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3S/c1-18(17)6-7(4-10(14)12(15)16)9-5-8(13)2-3-11(9)18/h2-3,5-6,10H,1,4,14H2,(H,15,16)
InChIKeyGMRIRUQRWZSKBU-UHFFFAOYSA-N
MW285.75 g/mol
LogP1.57
Rot. Bonds3

About 2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid

2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid (PubChem CID 88585926) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid
PubChem CID88585926
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid
SMILESC=S1(=O)C=C(CC(N)C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3S/c1-18(17)6-7(4-10(14)12(15)16)9-5-8(13)2-3-11(9)18/h2-3,5-6,10H,1,4,14H2,(H,15,16)
InChIKeyGMRIRUQRWZSKBU-UHFFFAOYSA-N
XLogP1.57
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride
CID 5458427
1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117120821
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid
CID 170879562
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid
CID 18956360
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226
(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol
CID 117174579
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid (CID 88585926) is 2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid is C=S1(=O)C=C(CC(N)C(=O)O)c2cc(Cl)ccc21.
What is the InChIKey of 2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is GMRIRUQRWZSKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c1-18(17)6-7(4-10(14)12(15)16)9-5-8(13)2-3-11(9)18/h2-3,5-6,10H,1,4,14H2,(H,15,16).
What are the key properties of 2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid?
2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 285.75 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 88585926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).