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

C27H25Br2NO2S — CID 170385051

IUPACN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3c(Br)sc(Br)c3Cc3ccc(-c4ccccc4)cc3)C2)C1
InChIInChI=1S/C27H25Br2NO2S/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)
InChIKeyZDNMRLCSMWVBSV-UHFFFAOYSA-N
MW587.38 g/mol
LogP7.41
Rot. Bonds6

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

N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide (PubChem CID 170385051) has the molecular formula C27H25Br2NO2S and a molecular weight of 587.38 g/mol. Its IUPAC name is N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
PubChem CID170385051
Molecular FormulaC27H25Br2NO2S
Molecular Weight587.38 g/mol
Exact Mass585.00
IUPAC NameN-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3c(Br)sc(Br)c3Cc3ccc(-c4ccccc4)cc3)C2)C1
InChIInChI=1S/C27H25Br2NO2S/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)
InChIKeyZDNMRLCSMWVBSV-UHFFFAOYSA-N
XLogP7.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.38
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide (CID 170385051) is N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide is CC(=O)C1CC2(CC(NC(=O)c3c(Br)sc(Br)c3Cc3ccc(-c4ccccc4)cc3)C2)C1.
What is the InChIKey of N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide?
The InChIKey is ZDNMRLCSMWVBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Br2NO2S/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-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide?
N-(6-acetylspiro[3.3]heptan-2-yl)-2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide has a molecular weight of 587.38 g/mol, XLogP of 7.41, 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-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 170385051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).