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

C29H31NO3S — CID 170385303

IUPAC2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1cccc(-c2ccc(Cc3c(C)sc(C)c3C(=O)NC3CC4(C3)CC(C(=O)O)C4)cc2)c1
InChIInChI=1S/C29H31NO3S/c1-17-5-4-6-22(11-17)21-9-7-20(8-10-21)12-25-18(2)34-19(3)26(25)27(31)30-24-15-29(16-24)13-23(14-29)28(32)33/h4-11,23-24H,12-16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyVJNRPUOYNCIMDS-UHFFFAOYSA-N
MW473.64 g/mol
LogP6.30
Rot. Bonds6

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

2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 170385303) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID170385303
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Name2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1cccc(-c2ccc(Cc3c(C)sc(C)c3C(=O)NC3CC4(C3)CC(C(=O)O)C4)cc2)c1
InChIInChI=1S/C29H31NO3S/c1-17-5-4-6-22(11-17)21-9-7-20(8-10-21)12-25-18(2)34-19(3)26(25)27(31)30-24-15-29(16-24)13-23(14-29)28(32)33/h4-11,23-24H,12-16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyVJNRPUOYNCIMDS-UHFFFAOYSA-N
XLogP6.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[4-(4-fluorophenyl)phenyl]methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734883
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385020
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-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide
CID 170385108
2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734898
methyl 2-[[4-[(2-fluoro-4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734983
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide
CID 170385029
N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide
CID 170385064
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 170385303) is 2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is Cc1cccc(-c2ccc(Cc3c(C)sc(C)c3C(=O)NC3CC4(C3)CC(C(=O)O)C4)cc2)c1.
What is the InChIKey of 2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is VJNRPUOYNCIMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-17-5-4-6-22(11-17)21-9-7-20(8-10-21)12-25-18(2)34-19(3)26(25)27(31)30-24-15-29(16-24)13-23(14-29)28(32)33/h4-11,23-24H,12-16H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 473.64 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 170385303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).