2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid

C12H16ClNO3S2 — CID 65218089

IUPAC2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)CSCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C12H16ClNO3S2/c1-2-8(12(16)17)5-14-11(15)7-18-6-9-3-4-10(13)19-9/h3-4,8H,2,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyJVHLUBUTJRZSLC-UHFFFAOYSA-N
MW321.85 g/mol
LogP2.86
Rot. Bonds8

About 2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid

2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid (PubChem CID 65218089) has the molecular formula C12H16ClNO3S2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
PubChem CID65218089
Molecular FormulaC12H16ClNO3S2
Molecular Weight321.85 g/mol
Exact Mass321.03
IUPAC Name2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)CSCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C12H16ClNO3S2/c1-2-8(12(16)17)5-14-11(15)7-18-6-9-3-4-10(13)19-9/h3-4,8H,2,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyJVHLUBUTJRZSLC-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2-hydroxypentyl)acetamide
CID 115700723
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 66177472
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 43418794
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 43171672
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-hydroxybutan-2-yl)acetamide
CID 115283632
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-2-ethylbutanoic acid
CID 79806357
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791657
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821452
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate
CID 47368145
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]propanoic acid
CID 62626392
4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62042225

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid (CID 65218089) is 2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid is CCC(CNC(=O)CSCc1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid?
The InChIKey is JVHLUBUTJRZSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S2/c1-2-8(12(16)17)5-14-11(15)7-18-6-9-3-4-10(13)19-9/h3-4,8H,2,5-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid?
2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid has a molecular weight of 321.85 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65218089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).