2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C28H28FNO3S — CID 162734883

IUPAC2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1sc(C)c(C(=O)NC2CC3(C2)CC(C(=O)O)C3)c1Cc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H28FNO3S/c1-16-24(11-18-3-5-19(6-4-18)20-7-9-22(29)10-8-20)25(17(2)34-16)26(31)30-23-14-28(15-23)12-21(13-28)27(32)33/h3-10,21,23H,11-15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyJINRUAJMSWRZCX-UHFFFAOYSA-N
MW477.60 g/mol
LogP6.14
Rot. Bonds6

About 2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 162734883) has the molecular formula C28H28FNO3S and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID162734883
Molecular FormulaC28H28FNO3S
Molecular Weight477.60 g/mol
Exact Mass477.18
IUPAC Name2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1sc(C)c(C(=O)NC2CC3(C2)CC(C(=O)O)C3)c1Cc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H28FNO3S/c1-16-24(11-18-3-5-19(6-4-18)20-7-9-22(29)10-8-20)25(17(2)34-16)26(31)30-23-14-28(15-23)12-21(13-28)27(32)33/h3-10,21,23H,11-15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyJINRUAJMSWRZCX-UHFFFAOYSA-N
XLogP6.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid with MolForge

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Related Compounds

2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 170385303
2-[[2,5-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734953
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385020
2-[[4-[[4-(3-methoxyphenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282185
2-[[2,5-dimethyl-4-[(3-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282197
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide
CID 170385108
N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide
CID 170385064
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide
CID 170385029
methyl 2-[[4-[(2-fluoro-4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734983
2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734898
4-[[4-[[4-[3-(azetidin-3-yl)-5-fluorophenyl]phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170386069
4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170385817

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 162734883) is 2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is Cc1sc(C)c(C(=O)NC2CC3(C2)CC(C(=O)O)C3)c1Cc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is JINRUAJMSWRZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO3S/c1-16-24(11-18-3-5-19(6-4-18)20-7-9-22(29)10-8-20)25(17(2)34-16)26(31)30-23-14-28(15-23)12-21(13-28)27(32)33/h3-10,21,23H,11-15H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 477.60 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 162734883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).