4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid

C12H15F2NO4S — CID 119173000

IUPAC4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid
SMILESCc1cc(OC(F)F)c(C(=O)N(C)CCCC(=O)O)s1
InChIInChI=1S/C12H15F2NO4S/c1-7-6-8(19-12(13)14)10(20-7)11(18)15(2)5-3-4-9(16)17/h6,12H,3-5H2,1-2H3,(H,16,17)
InChIKeyYMFUXYNHBYPKPT-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.59
Rot. Bonds7

About 4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid

4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid (PubChem CID 119173000) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid
PubChem CID119173000
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid
SMILESCc1cc(OC(F)F)c(C(=O)N(C)CCCC(=O)O)s1
InChIInChI=1S/C12H15F2NO4S/c1-7-6-8(19-12(13)14)10(20-7)11(18)15(2)5-3-4-9(16)17/h6,12H,3-5H2,1-2H3,(H,16,17)
InChIKeyYMFUXYNHBYPKPT-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid
CID 119172677
4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid
CID 119173095
4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid
CID 166253285
3-(difluoromethoxy)-5-methyl-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119504399
N-(3-hydroxybutyl)-3-methoxy-N,5-dimethylthiophene-2-carboxamide
CID 111758309
4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43359947
4-[methyl-(4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 110836782
2-[1-[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]piperidin-4-yl]acetic acid
CID 119178331
4-[(3-chloro-4-methylthiophene-2-carbonyl)-methylamino]butanoic acid
CID 103399966
4-[(5-ethyl-4-methylthiophene-2-carbonyl)-methylamino]butanoic acid
CID 43240394
4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]butanoic acid
CID 62794653
4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid
CID 119138111

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid (CID 119173000) is 4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid is Cc1cc(OC(F)F)c(C(=O)N(C)CCCC(=O)O)s1.
What is the InChIKey of 4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid?
The InChIKey is YMFUXYNHBYPKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-7-6-8(19-12(13)14)10(20-7)11(18)15(2)5-3-4-9(16)17/h6,12H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid?
4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid has a molecular weight of 307.32 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 119173000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).