N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H45NO2S — CID 137483285

IUPACN-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)CCCC(=O)CCCC1[C@@H]2CC[C@H]1CC(CNC(=O)c1csc3c1CCCC3)C2
InChIInChI=1S/C29H45NO2S/c1-29(2,3)15-7-9-23(31)8-6-11-24-21-13-14-22(24)17-20(16-21)18-30-28(32)26-19-33-27-12-5-4-10-25(26)27/h19-22,24H,4-18H2,1-3H3,(H,30,32)/t20?,21-,22+,24?
InChIKeyNFCZGZCQHGGARE-NPXOOMFISA-N
MW471.75 g/mol
LogP7.36
Rot. Bonds10

About N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137483285) has the molecular formula C29H45NO2S and a molecular weight of 471.75 g/mol. Its IUPAC name is N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID137483285
Molecular FormulaC29H45NO2S
Molecular Weight471.75 g/mol
Exact Mass471.32
IUPAC NameN-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)CCCC(=O)CCCC1[C@@H]2CC[C@H]1CC(CNC(=O)c1csc3c1CCCC3)C2
InChIInChI=1S/C29H45NO2S/c1-29(2,3)15-7-9-23(31)8-6-11-24-21-13-14-22(24)17-20(16-21)18-30-28(32)26-19-33-27-12-5-4-10-25(26)27/h19-22,24H,4-18H2,1-3H3,(H,30,32)/t20?,21-,22+,24?
InChIKeyNFCZGZCQHGGARE-NPXOOMFISA-N
XLogP7.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.75
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 97332681
N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3240379
N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881775
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
N-[(3-hydroxycyclopentyl)methyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103280717
N-(6-hydroxyhexyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 103919597
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
CID 104682041
N-(3-propylsulfanylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881787
N-(3-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43016539
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
N-[2-(dibutylamino)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881885

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137483285) is N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)CCCC(=O)CCCC1[C@@H]2CC[C@H]1CC(CNC(=O)c1csc3c1CCCC3)C2.
What is the InChIKey of N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NFCZGZCQHGGARE-NPXOOMFISA-N. The full InChI is InChI=1S/C29H45NO2S/c1-29(2,3)15-7-9-23(31)8-6-11-24-21-13-14-22(24)17-20(16-21)18-30-28(32)26-19-33-27-12-5-4-10-25(26)27/h19-22,24H,4-18H2,1-3H3,(H,30,32)/t20?,21-,22+,24?.
What are the key properties of N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 471.75 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-8-(8,8-dimethyl-4-oxononyl)-3-bicyclo[3.2.1]octanyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137483285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).