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

C23H29NO3S — CID 10644635

IUPAC2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CS(=O)(=O)C2
InChIInChI=1S/C23H29NO3S/c1-24(12-11-17-9-10-19-15-28(25,26)16-20(19)13-17)14-18-5-3-7-22-21(18)6-4-8-23(22)27-2/h4,6,8-10,13,18H,3,5,7,11-12,14-16H2,1-2H3/t18-/m0/s1
InChIKeyHFNGEFRKPZUEDJ-SFHVURJKSA-N
MW399.56 g/mol
LogP3.72
Rot. Bonds6

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

2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine (PubChem CID 10644635) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
PubChem CID10644635
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CS(=O)(=O)C2
InChIInChI=1S/C23H29NO3S/c1-24(12-11-17-9-10-19-15-28(25,26)16-20(19)13-17)14-18-5-3-7-22-21(18)6-4-8-23(22)27-2/h4,6,8-10,13,18H,3,5,7,11-12,14-16H2,1-2H3/t18-/m0/s1
InChIKeyHFNGEFRKPZUEDJ-SFHVURJKSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine with MolForge

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Related Compounds

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
CID 10501122
[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10521895
[2-(2,3-Dihydro-benzo[b]thiophen-5-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10571006
[2-(2,3-Dihydro-benzofuran-6-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10594104
(2-Indan-5-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10784010
[2-(1,3-Dihydro-isobenzofuran-5-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10831777
10-(2-N,N-Dimethylaminoethyl)-2-methyl-8-methoxybenzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (9)
CID 129012309
[2-(2-Methanesulfonyl-2,3-dihydro-1H-isoindol-5-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10502671
2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
CID 10620834
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-trifluoromethanesulfonyl-2,3-dihydro-1H-isoindol-5-yl)-ethyl]-amine
CID 11798995
4-(2-(6-Methoxy-2-naphthalenyl)propyl)thiomorpholine
CID 3055300
Thiomorpholine, 4-(2-(6-methoxy-2-naphthalenyl)propyl)-, 1-oxide, hydrochloride
CID 3055301

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The IUPAC name of 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine (CID 10644635) is 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine.
What is the SMILES notation for 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The canonical SMILES for 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine is COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CS(=O)(=O)C2.
What is the InChIKey of 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
The InChIKey is HFNGEFRKPZUEDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-24(12-11-17-9-10-19-15-28(25,26)16-20(19)13-17)14-18-5-3-7-22-21(18)6-4-8-23(22)27-2/h4,6,8-10,13,18H,3,5,7,11-12,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine?
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine has a molecular weight of 399.56 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 10644635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).