2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid

C24H33NO4S2 — CID 86747616

IUPAC2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2.CS(=O)(=O)O
InChIInChI=1S/C23H29NOS.CH4O3S/c1-24(13-11-17-9-10-23-18(15-17)12-14-26-23)16-19-5-3-7-21-20(19)6-4-8-22(21)25-2;1-5(2,3)4/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3;1H3,(H,2,3,4)/t19-;/m0./s1
InChIKeyONBZZYZOCDAMHF-FYZYNONXSA-N
MW463.67 g/mol
LogP4.44
Rot. Bonds6

About 2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid

2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid (PubChem CID 86747616) has the molecular formula C24H33NO4S2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid
PubChem CID86747616
Molecular FormulaC24H33NO4S2
Molecular Weight463.67 g/mol
Exact Mass463.19
IUPAC Name2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2.CS(=O)(=O)O
InChIInChI=1S/C23H29NOS.CH4O3S/c1-24(13-11-17-9-10-23-18(15-17)12-14-26-23)16-19-5-3-7-21-20(19)6-4-8-22(21)25-2;1-5(2,3)4/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3;1H3,(H,2,3,4)/t19-;/m0./s1
InChIKeyONBZZYZOCDAMHF-FYZYNONXSA-N
XLogP4.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.67
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid (CID 86747616) is 2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid is COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2.CS(=O)(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid?
The InChIKey is ONBZZYZOCDAMHF-FYZYNONXSA-N. The full InChI is InChI=1S/C23H29NOS.CH4O3S/c1-24(13-11-17-9-10-23-18(15-17)12-14-26-23)16-19-5-3-7-21-20(19)6-4-8-22(21)25-2;1-5(2,3)4/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3;1H3,(H,2,3,4)/t19-;/m0./s1.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid?
2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid has a molecular weight of 463.67 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid is sourced from PubChem (CID 86747616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).