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

C20H26N2OS — CID 134705782

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3csc4ccccc34)C[C@@H]2C1
InChIInChI=1S/C20H26N2OS/c1-21(2)15-8-13-10-16(11-14(13)9-15)22(3)20(23)18-12-24-19-7-5-4-6-17(18)19/h4-7,12-16H,8-11H2,1-3H3/t13-,14+,15?,16?
InChIKeyBDVUNWILSCBOMM-PJPHBNEVSA-N
MW342.51 g/mol
LogP4.09
Rot. Bonds3

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

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide (PubChem CID 134705782) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide
PubChem CID134705782
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3csc4ccccc34)C[C@@H]2C1
InChIInChI=1S/C20H26N2OS/c1-21(2)15-8-13-10-16(11-14(13)9-15)22(3)20(23)18-12-24-19-7-5-4-6-17(18)19/h4-7,12-16H,8-11H2,1-3H3/t13-,14+,15?,16?
InChIKeyBDVUNWILSCBOMM-PJPHBNEVSA-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-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 134701529
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylnaphthalene-1-carboxamide
CID 134706743
2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid
CID 55012787
N-(2-aminoethyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 62682956
1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120540233
ethyl 2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetate
CID 61410096
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide
CID 134711911
2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
CID 63650829
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 122151930
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide
CID 134696118
N-methyl-N-(3-phenylpropyl)-1-benzothiophene-3-carboxamide
CID 112826472

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide (CID 134705782) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)c3csc4ccccc34)C[C@@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is BDVUNWILSCBOMM-PJPHBNEVSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-21(2)15-8-13-10-16(11-14(13)9-15)22(3)20(23)18-12-24-19-7-5-4-6-17(18)19/h4-7,12-16H,8-11H2,1-3H3/t13-,14+,15?,16?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-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-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 134705782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).