6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid

C18H20FNO3S — CID 119352190

IUPAC6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid
SMILESCc1sc(C(=O)NCCCCCC(=O)O)cc1-c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3S/c1-12-15(13-6-8-14(19)9-7-13)11-16(24-12)18(23)20-10-4-2-3-5-17(21)22/h6-9,11H,2-5,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyMEBMMQBKXIWITC-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.24
Rot. Bonds8

About 6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid

6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid (PubChem CID 119352190) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid
PubChem CID119352190
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid
SMILESCc1sc(C(=O)NCCCCCC(=O)O)cc1-c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3S/c1-12-15(13-6-8-14(19)9-7-13)11-16(24-12)18(23)20-10-4-2-3-5-17(21)22/h6-9,11H,2-5,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyMEBMMQBKXIWITC-UHFFFAOYSA-N
XLogP4.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]heptanoic acid
CID 43092885
6-[(5-methyl-4-propylthiophene-2-carbonyl)amino]hexanoic acid
CID 43238441
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
4-(4-fluorophenyl)-5-methyl-N-(2-piperidin-3-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 119559585
6-[[2-(4-fluorophenyl)acetyl]amino]hexanoic acid
CID 16793042
6-[[2-fluoro-4-(4-methylphenyl)benzoyl]amino]hexanoic acid
CID 119220141
4-(4-fluorophenyl)-5-methyl-N-pyrrolidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119454424
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
6-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43170039
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
N-[1-(aminomethyl)cyclopentyl]-4-(4-fluorophenyl)-5-methylthiophene-2-carboxamide;hydrochloride
CID 119568561
N-(2-amino-1-cyclopropylethyl)-4-(4-fluorophenyl)-5-methylthiophene-2-carboxamide
CID 119617905

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid (CID 119352190) is 6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid is Cc1sc(C(=O)NCCCCCC(=O)O)cc1-c1ccc(F)cc1.
What is the InChIKey of 6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid?
The InChIKey is MEBMMQBKXIWITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-12-15(13-6-8-14(19)9-7-13)11-16(24-12)18(23)20-10-4-2-3-5-17(21)22/h6-9,11H,2-5,10H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid?
6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 119352190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).