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

C28H29NO4S — CID 162734992

IUPAC2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1sc(C)c(C(O)c2ccc(-c3ccccc3)cc2)c1C(=O)NC1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C28H29NO4S/c1-16-23(25(30)20-10-8-19(9-11-20)18-6-4-3-5-7-18)24(17(2)34-16)26(31)29-22-14-28(15-22)12-21(13-28)27(32)33/h3-11,21-22,25,30H,12-15H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyFDOAIMJEBSMEQO-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.49
Rot. Bonds6

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

2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 162734992) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID162734992
Molecular FormulaC28H29NO4S
Molecular Weight475.61 g/mol
Exact Mass475.18
IUPAC Name2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1sc(C)c(C(O)c2ccc(-c3ccccc3)cc2)c1C(=O)NC1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C28H29NO4S/c1-16-23(25(30)20-10-8-19(9-11-20)18-6-4-3-5-7-18)24(17(2)34-16)26(31)29-22-14-28(15-22)12-21(13-28)27(32)33/h3-11,21-22,25,30H,12-15H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyFDOAIMJEBSMEQO-UHFFFAOYSA-N
XLogP5.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[hydroxy-(4-phenylphenyl)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-[(3-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282197
2-[[2,5-dimethyl-4-(4-pyridin-4-ylbenzoyl)thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 176755369
2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 170385303
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385020
2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734898
2-[[4-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734883
2-[[2,5-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734953
2-[[4-[[4-(3-methoxyphenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282185
4-[[2,5-dimethyl-4-(4-phenylphenoxy)thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 163566836
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385051
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385052
methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 170385284

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 162734992) is 2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is Cc1sc(C)c(C(O)c2ccc(-c3ccccc3)cc2)c1C(=O)NC1CC2(C1)CC(C(=O)O)C2.
What is the InChIKey of 2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is FDOAIMJEBSMEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S/c1-16-23(25(30)20-10-8-19(9-11-20)18-6-4-3-5-7-18)24(17(2)34-16)26(31)29-22-14-28(15-22)12-21(13-28)27(32)33/h3-11,21-22,25,30H,12-15H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 475.61 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 162734992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).