2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C27H27NO3S — CID 162734898

IUPAC2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1scc(Cc2ccc(-c3ccccc3)cc2)c1C(=O)NC1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C27H27NO3S/c1-17-24(25(29)28-23-14-27(15-23)12-22(13-27)26(30)31)21(16-32-17)11-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10,16,22-23H,11-15H2,1H3,(H,28,29)(H,30,31)
InChIKeyPXUTZQHXNYMKJR-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.69
Rot. Bonds6

About 2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 162734898) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID162734898
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1scc(Cc2ccc(-c3ccccc3)cc2)c1C(=O)NC1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C27H27NO3S/c1-17-24(25(29)28-23-14-27(15-23)12-22(13-27)26(30)31)21(16-32-17)11-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10,16,22-23H,11-15H2,1H3,(H,28,29)(H,30,31)
InChIKeyPXUTZQHXNYMKJR-UHFFFAOYSA-N
XLogP5.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-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
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385020
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-[[2,5-dimethyl-4-[(3-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282197
2-[[4-[[4-(3-methoxyphenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282185
2-[[4-[hydroxy-(4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734992
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
4-[[5-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170385732
methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 170385284
methyl 2-[[2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734886

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 162734898) is 2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is Cc1scc(Cc2ccc(-c3ccccc3)cc2)c1C(=O)NC1CC2(C1)CC(C(=O)O)C2.
What is the InChIKey of 2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is PXUTZQHXNYMKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-17-24(25(29)28-23-14-27(15-23)12-22(13-27)26(30)31)21(16-32-17)11-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10,16,22-23H,11-15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 445.58 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 162734898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).