N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide

C20H26N2OS — CID 134701529

IUPACN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3cc4ccccc4s3)C[C@@H]2C1
InChIInChI=1S/C20H26N2OS/c1-21(2)16-8-14-10-17(11-15(14)9-16)22(3)20(23)19-12-13-6-4-5-7-18(13)24-19/h4-7,12,14-17H,8-11H2,1-3H3/t14-,15+,16?,17?
InChIKeyJFDXJTCXBGQFHC-RYTJFDOTSA-N
MW342.51 g/mol
LogP4.09
Rot. Bonds3

About N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 134701529) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID134701529
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3cc4ccccc4s3)C[C@@H]2C1
InChIInChI=1S/C20H26N2OS/c1-21(2)16-8-14-10-17(11-15(14)9-16)22(3)20(23)19-12-13-6-4-5-7-18(13)24-19/h4-7,12,14-17H,8-11H2,1-3H3/t14-,15+,16?,17?
InChIKeyJFDXJTCXBGQFHC-RYTJFDOTSA-N
XLogP4.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide
CID 134705782
N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 102638117
N-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 22891672
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide
CID 134696118
N-cyclobutyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 102684944
bis(1-benzothiophen-2-yl)methanone
CID 5330534
2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 154753828
N-piperidin-4-yl-N-propyl-1-benzothiophene-2-carboxamide
CID 61406378
6-fluoro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 29199446
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide
CID 134711911
N-(cyclopropylmethyl)-N-propyl-1-benzothiophene-2-carboxamide
CID 134029193
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508544

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide (CID 134701529) is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)c3cc4ccccc4s3)C[C@@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is JFDXJTCXBGQFHC-RYTJFDOTSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-21(2)16-8-14-10-17(11-15(14)9-16)22(3)20(23)19-12-13-6-4-5-7-18(13)24-19/h4-7,12,14-17H,8-11H2,1-3H3/t14-,15+,16?,17?.
What are the key properties of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide?
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 342.51 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134701529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).