3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid

C9H9F2NO5S2 — CID 119351236

IUPAC3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1sccc1S(=O)(=O)C(F)F
InChIInChI=1S/C9H9F2NO5S2/c10-9(11)19(16,17)5-2-4-18-7(5)8(15)12-3-1-6(13)14/h2,4,9H,1,3H2,(H,12,15)(H,13,14)
InChIKeyYEQSDXQTZSPFKW-UHFFFAOYSA-N
MW313.30 g/mol
LogP0.95
Rot. Bonds6

About 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid

3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 119351236) has the molecular formula C9H9F2NO5S2 and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid
PubChem CID119351236
Molecular FormulaC9H9F2NO5S2
Molecular Weight313.30 g/mol
Exact Mass312.99
IUPAC Name3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1sccc1S(=O)(=O)C(F)F
InChIInChI=1S/C9H9F2NO5S2/c10-9(11)19(16,17)5-2-4-18-7(5)8(15)12-3-1-6(13)14/h2,4,9H,1,3H2,(H,12,15)(H,13,14)
InChIKeyYEQSDXQTZSPFKW-UHFFFAOYSA-N
XLogP0.95
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Taurosteine
CID 3086612
3-[[5-(Ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]propanoic acid
CID 6502965
N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
CID 115491575
5-Methylsulfanyl-3-(thiophene-2-carbonylamino)pentanoic acid
CID 2819375
N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
CID 60858560
N-[(E)-3-methylsulfonylprop-2-enyl]thiophene-2-carboxamide
CID 177665877
N-(2,2-difluoroethyl)-3-(difluoromethylsulfonyl)-N-propylthiophene-2-carboxamide
CID 56783718
1-(2-Thienylcarbonyl)piperazine trifluoroacetate
CID 45595371
N-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69255547
5-sulfamoyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 141117882
N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 157877485
2-Amino-6-[(4-fluorosulfonylthiophene-2-carbonyl)amino]hexanoic acid
CID 171554036

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid (CID 119351236) is 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1sccc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is YEQSDXQTZSPFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO5S2/c10-9(11)19(16,17)5-2-4-18-7(5)8(15)12-3-1-6(13)14/h2,4,9H,1,3H2,(H,12,15)(H,13,14).
What are the key properties of 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid?
3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 313.30 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119351236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).