6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid

C16H18ClNO3S — CID 120522433

IUPAC6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C16H18ClNO3S/c17-12-5-6-14-13(9-12)11(10-22-14)8-15(19)18-7-3-1-2-4-16(20)21/h5-6,9-10H,1-4,7-8H2,(H,18,19)(H,20,21)
InChIKeyNCZNUSNHYVVGPY-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.86
Rot. Bonds8

About 6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid

6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid (PubChem CID 120522433) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is 6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid
PubChem CID120522433
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Name6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C16H18ClNO3S/c17-12-5-6-14-13(9-12)11(10-22-14)8-15(19)18-7-3-1-2-4-16(20)21/h5-6,9-10H,1-4,7-8H2,(H,18,19)(H,20,21)
InChIKeyNCZNUSNHYVVGPY-UHFFFAOYSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1-benzothiophen-3-yl)-N-ethylacetamide
CID 67581521
(5-chloro-1-benzothiophen-3-yl)methylcarbamic acid
CID 23072664
2-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2-oxoethoxy]acetic acid
CID 2811466
2-(1-benzothiophen-3-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 4119329
4-tert-butyl-N-[(5-chloro-1-benzothiophen-3-yl)methyl]benzamide
CID 2732812
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
2-(5-chloro-1-benzothiophen-3-yl)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]acetamide
CID 10163831
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
5-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 80645328
2-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 120516149
N-(1-benzofuran-2-yl)-2-(5-chloro-1-benzothiophen-3-yl)acetamide
CID 90955606

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid (CID 120522433) is 6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)Cc1csc2ccc(Cl)cc12.
What is the InChIKey of 6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid?
The InChIKey is NCZNUSNHYVVGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c17-12-5-6-14-13(9-12)11(10-22-14)8-15(19)18-7-3-1-2-4-16(20)21/h5-6,9-10H,1-4,7-8H2,(H,18,19)(H,20,21).
What are the key properties of 6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid?
6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid has a molecular weight of 339.84 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(5-chloro-1-benzothiophen-3-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 120522433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).