2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H11ClF3NO3S2 — CID 79791657

IUPAC2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)CSCc1ccc(Cl)s1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO3S2/c1-10(9(18)19,11(13,14)15)16-8(17)5-20-4-6-2-3-7(12)21-6/h2-3H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyMBQFQOOULCVQQV-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.16
Rot. Bonds6

About 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791657) has the molecular formula C11H11ClF3NO3S2 and a molecular weight of 361.79 g/mol. Its IUPAC name is 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791657
Molecular FormulaC11H11ClF3NO3S2
Molecular Weight361.79 g/mol
Exact Mass360.98
IUPAC Name2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)CSCc1ccc(Cl)s1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO3S2/c1-10(9(18)19,11(13,14)15)16-8(17)5-20-4-6-2-3-7(12)21-6/h2-3H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyMBQFQOOULCVQQV-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62042225
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-2-ethylbutanoic acid
CID 79806357
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 43418794
2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
CID 65218089
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-2-methylpropanoic acid
CID 62818490
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-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid
CID 79266226
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 66177472
(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821452
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38206399

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791657) is 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)CSCc1ccc(Cl)s1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is MBQFQOOULCVQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3S2/c1-10(9(18)19,11(13,14)15)16-8(17)5-20-4-6-2-3-7(12)21-6/h2-3H,4-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 361.79 g/mol, XLogP of 3.16, 6 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]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).