2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

C12H12F3NO3S — CID 78990322

IUPAC2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)6-16(5-10(17)18)11(19)9-4-7-2-1-3-8(7)20-9/h4H,1-3,5-6H2,(H,17,18)
InChIKeyASWYTBXHRKKWCI-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.33
Rot. Bonds4

About 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78990322) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78990322
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)6-16(5-10(17)18)11(19)9-4-7-2-1-3-8(7)20-9/h4H,1-3,5-6H2,(H,17,18)
InChIKeyASWYTBXHRKKWCI-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802824
2-[2,3-dihydro-1H-indene-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 78989699
2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 55029054
3-[tert-butyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]propanoic acid
CID 60827465
N-(2-aminoethyl)-N-(2-phenylethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 120885128
2-[(5-ethylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258299
5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115792119
ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate
CID 61021147
2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid
CID 81269968
4-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825545
ethyl 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(methyl)amino]acetate
CID 55003287
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18281791

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 78990322) is 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)c1cc2c(s1)CCC2.
What is the InChIKey of 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ASWYTBXHRKKWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)6-16(5-10(17)18)11(19)9-4-7-2-1-3-8(7)20-9/h4H,1-3,5-6H2,(H,17,18).
What are the key properties of 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 307.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78990322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).