4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine

C41H51N3O4S — CID 159480018

IUPAC4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine
SMILESCC1=C(c2cccc3ccsc23)CCNC1.COc1ccc2c(c1OC1CNC1)CCC2.COc1ccc2c(c1O[C@H]1CCNC1)CCC2
InChIInChI=1S/C14H19NO2.C14H15NS.C13H17NO2/c1-16-13-6-5-10-3-2-4-12(10)14(13)17-11-7-8-15-9-11;1-10-9-15-7-5-12(10)13-4-2-3-11-6-8-16-14(11)13;1-15-12-6-5-9-3-2-4-11(9)13(12)16-10-7-14-8-10/h5-6,11,15H,2-4,7-9H2,1H3;2-4,6,8,15H,5,7,9H2,1H3;5-6,10,14H,2-4,7-8H2,1H3/t11-;;/m0../s1
InChIKeyLWWQOVVRDBUXFZ-IDMXKUIJSA-N
MW681.94 g/mol
LogP7.13
Rot. Bonds7

About 4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine

4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine (PubChem CID 159480018) has the molecular formula C41H51N3O4S and a molecular weight of 681.94 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine.

Molecular Properties

Compound Name4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine
PubChem CID159480018
Molecular FormulaC41H51N3O4S
Molecular Weight681.94 g/mol
Exact Mass681.36
IUPAC Name4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine
SMILESCC1=C(c2cccc3ccsc23)CCNC1.COc1ccc2c(c1OC1CNC1)CCC2.COc1ccc2c(c1O[C@H]1CCNC1)CCC2
InChIInChI=1S/C14H19NO2.C14H15NS.C13H17NO2/c1-16-13-6-5-10-3-2-4-12(10)14(13)17-11-7-8-15-9-11;1-10-9-15-7-5-12(10)13-4-2-3-11-6-8-16-14(11)13;1-15-12-6-5-9-3-2-4-11(9)13(12)16-10-7-14-8-10/h5-6,11,15H,2-4,7-9H2,1H3;2-4,6,8,15H,5,7,9H2,1H3;5-6,10,14H,2-4,7-8H2,1H3/t11-;;/m0../s1
InChIKeyLWWQOVVRDBUXFZ-IDMXKUIJSA-N
XLogP7.13
TPSA73.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.94
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine?
The IUPAC name of 4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine (CID 159480018) is 4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine.
What is the SMILES notation for 4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine?
The canonical SMILES for 4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine is CC1=C(c2cccc3ccsc23)CCNC1.COc1ccc2c(c1OC1CNC1)CCC2.COc1ccc2c(c1O[C@H]1CCNC1)CCC2.
What is the InChIKey of 4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine?
The InChIKey is LWWQOVVRDBUXFZ-IDMXKUIJSA-N. The full InChI is InChI=1S/C14H19NO2.C14H15NS.C13H17NO2/c1-16-13-6-5-10-3-2-4-12(10)14(13)17-11-7-8-15-9-11;1-10-9-15-7-5-12(10)13-4-2-3-11-6-8-16-14(11)13;1-15-12-6-5-9-3-2-4-11(9)13(12)16-10-7-14-8-10/h5-6,11,15H,2-4,7-9H2,1H3;2-4,6,8,15H,5,7,9H2,1H3;5-6,10,14H,2-4,7-8H2,1H3/t11-;;/m0../s1.
What are the key properties of 4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine?
4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine has a molecular weight of 681.94 g/mol, XLogP of 7.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-7-yl)-5-methyl-1,2,3,6-tetrahydropyridine;3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]azetidine;(3S)-3-[(5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]pyrrolidine is sourced from PubChem (CID 159480018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).