2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol

C19H27ClNO2S+ — CID 24868878

IUPAC2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol
SMILESCOC1CC2CC[N+](Cc3sc4c(c3Cl)CCCC4)=CC2CC1O
InChIInChI=1S/C19H27ClNO2S/c1-23-16-9-12-6-7-21(10-13(12)8-15(16)22)11-18-19(20)14-4-2-3-5-17(14)24-18/h10,12-13,15-16,22H,2-9,11H2,1H3/q+1
InChIKeyJCUSGNGUPHOCAW-UHFFFAOYSA-N
MW368.95 g/mol
LogP3.67
Rot. Bonds3

About 2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol

2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol (PubChem CID 24868878) has the molecular formula C19H27ClNO2S+ and a molecular weight of 368.95 g/mol. Its IUPAC name is 2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol.

Molecular Properties

Compound Name2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol
PubChem CID24868878
Molecular FormulaC19H27ClNO2S+
Molecular Weight368.95 g/mol
Exact Mass368.14
IUPAC Name2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol
SMILESCOC1CC2CC[N+](Cc3sc4c(c3Cl)CCCC4)=CC2CC1O
InChIInChI=1S/C19H27ClNO2S/c1-23-16-9-12-6-7-21(10-13(12)8-15(16)22)11-18-19(20)14-4-2-3-5-17(14)24-18/h10,12-13,15-16,22H,2-9,11H2,1H3/q+1
InChIKeyJCUSGNGUPHOCAW-UHFFFAOYSA-N
XLogP3.67
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.95
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol with MolForge

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Related Compounds

1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one
CID 84792488
2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid
CID 84794083
2-amino-1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 84795152
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146403
methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 99698027
methyl 2-[[2-[cyclopropyl(1-cyclopropylethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46602387
methyl 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110825242
methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43924342
ethyl 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5307410
(1R,2R,3S,4R)-3-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124719649
propan-2-yl 2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol?
The IUPAC name of 2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol (CID 24868878) is 2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol.
What is the SMILES notation for 2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol?
The canonical SMILES for 2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol is COC1CC2CC[N+](Cc3sc4c(c3Cl)CCCC4)=CC2CC1O.
What is the InChIKey of 2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol?
The InChIKey is JCUSGNGUPHOCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClNO2S/c1-23-16-9-12-6-7-21(10-13(12)8-15(16)22)11-18-19(20)14-4-2-3-5-17(14)24-18/h10,12-13,15-16,22H,2-9,11H2,1H3/q+1.
What are the key properties of 2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol?
2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol has a molecular weight of 368.95 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol is sourced from PubChem (CID 24868878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).