N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide

C23H26ClNO2S — CID 170385064

IUPACN-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3c(C)sc(C)c3Cc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C23H26ClNO2S/c1-13(26)17-9-23(10-17)11-19(12-23)25-22(27)21-15(3)28-14(2)20(21)8-16-4-6-18(24)7-5-16/h4-7,17,19H,8-12H2,1-3H3,(H,25,27)
InChIKeyHRLOHCMTVIUMPZ-UHFFFAOYSA-N
MW415.99 g/mol
LogP5.49
Rot. Bonds5

About N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide

N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide (PubChem CID 170385064) has the molecular formula C23H26ClNO2S and a molecular weight of 415.99 g/mol. Its IUPAC name is N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide
PubChem CID170385064
Molecular FormulaC23H26ClNO2S
Molecular Weight415.99 g/mol
Exact Mass415.14
IUPAC NameN-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3c(C)sc(C)c3Cc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C23H26ClNO2S/c1-13(26)17-9-23(10-17)11-19(12-23)25-22(27)21-15(3)28-14(2)20(21)8-16-4-6-18(24)7-5-16/h4-7,17,19H,8-12H2,1-3H3,(H,25,27)
InChIKeyHRLOHCMTVIUMPZ-UHFFFAOYSA-N
XLogP5.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.99
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385020
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)-2,5-dimethyl-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]thiophene-3-carboxamide
CID 170385108
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-dichloro-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385052
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
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
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385051
1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea
CID 166834833
methyl 2-[[4-[(2-fluoro-4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734983

Frequently Asked Questions

What is the IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide?
The IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide (CID 170385064) is N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide is CC(=O)C1CC2(CC(NC(=O)c3c(C)sc(C)c3Cc3ccc(Cl)cc3)C2)C1.
What is the InChIKey of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide?
The InChIKey is HRLOHCMTVIUMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO2S/c1-13(26)17-9-23(10-17)11-19(12-23)25-22(27)21-15(3)28-14(2)20(21)8-16-4-6-18(24)7-5-16/h4-7,17,19H,8-12H2,1-3H3,(H,25,27).
What are the key properties of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide?
N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide has a molecular weight of 415.99 g/mol, XLogP of 5.49, 5 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)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 170385064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).