N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide

C27H25Cl2NO2S — CID 170385052

IUPACN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3c(Cl)sc(Cl)c3Cc3ccc(-c4ccccc4)cc3)C2)C1
InChIInChI=1S/C27H25Cl2NO2S/c1-16(31)20-12-27(13-20)14-21(15-27)30-26(32)23-22(24(28)33-25(23)29)11-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20-21H,11-15H2,1H3,(H,30,32)
InChIKeyGJYWEMXFAHQIGG-UHFFFAOYSA-N
MW498.48 g/mol
LogP7.19
Rot. Bonds6

About N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide

N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide (PubChem CID 170385052) has the molecular formula C27H25Cl2NO2S and a molecular weight of 498.48 g/mol. Its IUPAC name is N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
PubChem CID170385052
Molecular FormulaC27H25Cl2NO2S
Molecular Weight498.48 g/mol
Exact Mass497.10
IUPAC NameN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3c(Cl)sc(Cl)c3Cc3ccc(-c4ccccc4)cc3)C2)C1
InChIInChI=1S/C27H25Cl2NO2S/c1-16(31)20-12-27(13-20)14-21(15-27)30-26(32)23-22(24(28)33-25(23)29)11-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20-21H,11-15H2,1H3,(H,30,32)
InChIKeyGJYWEMXFAHQIGG-UHFFFAOYSA-N
XLogP7.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 170385284
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-dimethyl-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385020
methyl 2-[[2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734886
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
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-(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
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

Frequently Asked Questions

What is the IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide (CID 170385052) is N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide is CC(=O)C1CC2(CC(NC(=O)c3c(Cl)sc(Cl)c3Cc3ccc(-c4ccccc4)cc3)C2)C1.
What is the InChIKey of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide?
The InChIKey is GJYWEMXFAHQIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO2S/c1-16(31)20-12-27(13-20)14-21(15-27)30-26(32)23-22(24(28)33-25(23)29)11-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20-21H,11-15H2,1H3,(H,30,32).
What are the key properties of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide?
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 170385052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).