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

C23H29NO3S — CID 10501122

IUPAC2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2(=O)=O
InChIInChI=1S/C23H29NO3S/c1-24(13-11-17-9-10-23-18(15-17)12-14-28(23,25)26)16-19-5-3-7-21-20(19)6-4-8-22(21)27-2/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3/t19-/m0/s1
InChIKeySDDXYBBWOGETRW-IBGZPJMESA-N
MW399.56 g/mol
LogP3.62
Rot. Bonds6

About 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

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 (PubChem CID 10501122) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
PubChem CID10501122
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2(=O)=O
InChIInChI=1S/C23H29NO3S/c1-24(13-11-17-9-10-23-18(15-17)12-14-28(23,25)26)16-19-5-3-7-21-20(19)6-4-8-22(21)27-2/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3/t19-/m0/s1
InChIKeySDDXYBBWOGETRW-IBGZPJMESA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

[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-Benzo[b]thiophen-5-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10618865
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
10-(2-N,N-Dimethylaminoethyl)-2-methyl-8-methoxybenzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (9)
CID 129012309
2-Methoxy-10-(2-N,N-dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (14)
CID 129012314
2-Methoxy-10-[(2-N,N-dimethylamino-2-ethyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (16)
CID 129012316
2-(1,1-dioxo-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
CID 10620834
2-Cyclohexylmethyloxy-10-[(2-N,N-dimethylamino-2-methyl)ethyl]benzo[d] isothiazolo[3,2-a]indol-S,S-dioxide (20)
CID 129012320
2-Methoxy-10-[(2-N,N-dimethylamino-2-methyl)ethyl)]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (15)
CID 129012315
2-(2,3-dihydro-1-benzothiophen-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
CID 19098411
5-(4-((1-(2-Fluoro-2-methylpropyl)piperidin-4-yl)methoxy)phenyl)-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
CID 72700250
(9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole
CID 135018120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2(=O)=O.
What is the InChIKey of 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?
The InChIKey is SDDXYBBWOGETRW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29NO3S/c1-24(13-11-17-9-10-23-18(15-17)12-14-28(23,25)26)16-19-5-3-7-21-20(19)6-4-8-22(21)27-2/h4,6,8-10,15,19H,3,5,7,11-14,16H2,1-2H3/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 399.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10501122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).