3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid

C10H9Cl2F2NO3S — CID 166288406

IUPAC3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid
SMILESCC(CC(=O)O)(NC(=O)c1cc(Cl)c(Cl)s1)C(F)F
InChIInChI=1S/C10H9Cl2F2NO3S/c1-10(9(13)14,3-6(16)17)15-8(18)5-2-4(11)7(12)19-5/h2,9H,3H2,1H3,(H,15,18)(H,16,17)
InChIKeyCIZIPVIIIBCGAW-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.28
Rot. Bonds5

About 3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid

3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid (PubChem CID 166288406) has the molecular formula C10H9Cl2F2NO3S and a molecular weight of 332.16 g/mol. Its IUPAC name is 3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid
PubChem CID166288406
Molecular FormulaC10H9Cl2F2NO3S
Molecular Weight332.16 g/mol
Exact Mass330.96
IUPAC Name3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid
SMILESCC(CC(=O)O)(NC(=O)c1cc(Cl)c(Cl)s1)C(F)F
InChIInChI=1S/C10H9Cl2F2NO3S/c1-10(9(13)14,3-6(16)17)15-8(18)5-2-4(11)7(12)19-5/h2,9H,3H2,1H3,(H,15,18)(H,16,17)
InChIKeyCIZIPVIIIBCGAW-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-Chloro-thiophene-2-carbonyl)-amino]-2,2-difluoro-propionic acid
CID 69509545
2-[(5-Chlorothiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795739
2-[(3-Chlorothiophene-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 80644365
3-[(5-Chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 146135384
3-(5-Chlorothiophene-2-carboxamido)propanoic acid
CID 43240453
Alanine, N-[(5-chloro-2-thienyl)carbonyl]-2-methyl-
CID 61263022
3-[(5-Chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676031
6-Chloro-6-[(3-chlorothiophene-2-carbonyl)amino]cyclohexa-2,4-diene-1-carboxylic acid
CID 69110428
2-[(4,5-Dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 85622633
2-[(4,5-Dichlorothiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 85622666
(2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 110193131
(2S,3S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 146291406

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid?
The IUPAC name of 3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid (CID 166288406) is 3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid?
The canonical SMILES for 3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid is CC(CC(=O)O)(NC(=O)c1cc(Cl)c(Cl)s1)C(F)F.
What is the InChIKey of 3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid?
The InChIKey is CIZIPVIIIBCGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2F2NO3S/c1-10(9(13)14,3-6(16)17)15-8(18)5-2-4(11)7(12)19-5/h2,9H,3H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid?
3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid has a molecular weight of 332.16 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dichlorothiophene-2-carbonyl)amino]-4,4-difluoro-3-methylbutanoic acid is sourced from PubChem (CID 166288406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).