(1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol

C16H19NOS — CID 137345264

IUPAC(1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCc1sc2ccccc2c1CN1C[C@H]2C[C@@H](O)[C@H]2C1
InChIInChI=1S/C16H19NOS/c1-10-13(12-4-2-3-5-16(12)19-10)8-17-7-11-6-15(18)14(11)9-17/h2-5,11,14-15,18H,6-9H2,1H3/t11-,14+,15-/m1/s1
InChIKeyJFDYXVXELHHHSL-BYCMXARLSA-N
MW273.40 g/mol
LogP3.02
Rot. Bonds2

About (1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 137345264) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is (1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID137345264
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name(1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCc1sc2ccccc2c1CN1C[C@H]2C[C@@H](O)[C@H]2C1
InChIInChI=1S/C16H19NOS/c1-10-13(12-4-2-3-5-16(12)19-10)8-17-7-11-6-15(18)14(11)9-17/h2-5,11,14-15,18H,6-9H2,1H3/t11-,14+,15-/m1/s1
InChIKeyJFDYXVXELHHHSL-BYCMXARLSA-N
XLogP3.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol with MolForge

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Related Compounds

(1S,5R,6R)-3-[(2-methylnaphthalen-1-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137334834
4-[1-[(2-methyl-1-benzothiophen-3-yl)methyl]azetidin-3-yl]pyridine
CID 56899231
1-[6-hydroxy-4-[(2-methyl-1-benzothiophen-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 72907590
(3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134713884
(3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134705842
3-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-3-yl]propanamide
CID 95711145
[(4aS,8aS)-1-methyl-7-[(2-methyl-1-benzothiophen-3-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135101364
N-[(3aS,5R,6R,7aR)-2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172668222
(1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137342988
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 114679074
3-(3-bromopropyl)-2-methyl-1-benzothiophene
CID 119084208
2-[(2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 113399519

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol (CID 137345264) is (1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol is Cc1sc2ccccc2c1CN1C[C@H]2C[C@@H](O)[C@H]2C1.
What is the InChIKey of (1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is JFDYXVXELHHHSL-BYCMXARLSA-N. The full InChI is InChI=1S/C16H19NOS/c1-10-13(12-4-2-3-5-16(12)19-10)8-17-7-11-6-15(18)14(11)9-17/h2-5,11,14-15,18H,6-9H2,1H3/t11-,14+,15-/m1/s1.
What are the key properties of (1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 273.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-[(2-methyl-1-benzothiophen-3-yl)methyl]-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 137345264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).