N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C17H23NO3S — CID 128884981

IUPACN-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCOC1C[C@H]2CC(NC3CS(=O)(=O)c4ccccc43)C[C@H]2C1
InChIInChI=1S/C17H23NO3S/c1-21-14-8-11-6-13(7-12(11)9-14)18-16-10-22(19,20)17-5-3-2-4-15(16)17/h2-5,11-14,16,18H,6-10H2,1H3/t11-,12+,13?,14?,16?
InChIKeyIHDSSHZGFQNKAG-RPUFYSIVSA-N
MW321.44 g/mol
LogP2.31
Rot. Bonds3

About N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 128884981) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID128884981
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC NameN-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCOC1C[C@H]2CC(NC3CS(=O)(=O)c4ccccc43)C[C@H]2C1
InChIInChI=1S/C17H23NO3S/c1-21-14-8-11-6-13(7-12(11)9-14)18-16-10-22(19,20)17-5-3-2-4-15(16)17/h2-5,11-14,16,18H,6-10H2,1H3/t11-,12+,13?,14?,16?
InChIKeyIHDSSHZGFQNKAG-RPUFYSIVSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 128884981) is N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is COC1C[C@H]2CC(NC3CS(=O)(=O)c4ccccc43)C[C@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is IHDSSHZGFQNKAG-RPUFYSIVSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-21-14-8-11-6-13(7-12(11)9-14)18-16-10-22(19,20)17-5-3-2-4-15(16)17/h2-5,11-14,16,18H,6-10H2,1H3/t11-,12+,13?,14?,16?.
What are the key properties of N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 321.44 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 128884981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).