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

C29H31NO3S — CID 170385029

IUPACN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3c(C)sc(C)c3Cc3ccc(Oc4ccccc4)cc3)C2)C1
InChIInChI=1S/C29H31NO3S/c1-18(31)22-14-29(15-22)16-23(17-29)30-28(32)27-20(3)34-19(2)26(27)13-21-9-11-25(12-10-21)33-24-7-5-4-6-8-24/h4-12,22-23H,13-17H2,1-3H3,(H,30,32)
InChIKeyLNUNOXPRLHVDAW-UHFFFAOYSA-N
MW473.64 g/mol
LogP6.63
Rot. Bonds7

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

N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide (PubChem CID 170385029) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide
PubChem CID170385029
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC NameN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3c(C)sc(C)c3Cc3ccc(Oc4ccccc4)cc3)C2)C1
InChIInChI=1S/C29H31NO3S/c1-18(31)22-14-29(15-22)16-23(17-29)30-28(32)27-20(3)34-19(2)26(27)13-21-9-11-25(12-10-21)33-24-7-5-4-6-8-24/h4-12,22-23H,13-17H2,1-3H3,(H,30,32)
InChIKeyLNUNOXPRLHVDAW-UHFFFAOYSA-N
XLogP6.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carboxamide
CID 170385064
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
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-[[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-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
CID 170385051
methyl 2-[[4-[(2-fluoro-4-phenylphenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734983
methyl 2-[[2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734886
4-[[2,5-dimethyl-4-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]thiophene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170385817
2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734898

Frequently Asked Questions

What is the IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide (CID 170385029) is N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide is CC(=O)C1CC2(CC(NC(=O)c3c(C)sc(C)c3Cc3ccc(Oc4ccccc4)cc3)C2)C1.
What is the InChIKey of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide?
The InChIKey is LNUNOXPRLHVDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-18(31)22-14-29(15-22)16-23(17-29)30-28(32)27-20(3)34-19(2)26(27)13-21-9-11-25(12-10-21)33-24-7-5-4-6-8-24/h4-12,22-23H,13-17H2,1-3H3,(H,30,32).
What are the key properties of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide?
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide has a molecular weight of 473.64 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dimethyl-4-[(4-phenoxyphenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 170385029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).