(1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine

C18H19NOS2 — CID 97031531

IUPAC(1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
SMILESC[C@@H](NCc1ccc([S@@](C)=O)cc1)c1csc2ccccc12
InChIInChI=1S/C18H19NOS2/c1-13(17-12-21-18-6-4-3-5-16(17)18)19-11-14-7-9-15(10-8-14)22(2)20/h3-10,12-13,19H,11H2,1-2H3/t13-,22-/m1/s1
InChIKeyGIJUIGHJKVNOFQ-MCMMXHMISA-N
MW329.49 g/mol
LogP4.49
Rot. Bonds5

About (1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine

(1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine (PubChem CID 97031531) has the molecular formula C18H19NOS2 and a molecular weight of 329.49 g/mol. Its IUPAC name is (1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
PubChem CID97031531
Molecular FormulaC18H19NOS2
Molecular Weight329.49 g/mol
Exact Mass329.09
IUPAC Name(1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
SMILESC[C@@H](NCc1ccc([S@@](C)=O)cc1)c1csc2ccccc12
InChIInChI=1S/C18H19NOS2/c1-13(17-12-21-18-6-4-3-5-16(17)18)19-11-14-7-9-15(10-8-14)22(2)20/h3-10,12-13,19H,11H2,1-2H3/t13-,22-/m1/s1
InChIKeyGIJUIGHJKVNOFQ-MCMMXHMISA-N
XLogP4.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine with MolForge

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Related Compounds

1-(1-benzothiophen-3-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 166378510
(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
CID 97021503
(Z)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-4,4-dimethylpent-2-en-1-amine
CID 70834312
2-(1-benzothiophen-3-yl)-2-(benzylamino)acetamide
CID 62698319
1-(1-benzothiophen-3-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
CID 167790798
N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine
CID 115691100
2-[(4-methylsulfinylphenyl)methylamino]-3-phenylbutan-1-ol
CID 75377998
N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine
CID 68818161
1-N-methyl-2-N-[(4-methylsulfinylphenyl)methyl]-1-N-phenylpropane-1,2-diamine
CID 86778766
1-(1-benzothiophen-3-yl)-N-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]ethanamine
CID 166229376
N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide
CID 139021172
(E)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine
CID 25002514

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine?
The IUPAC name of (1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine (CID 97031531) is (1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine is C[C@@H](NCc1ccc([S@@](C)=O)cc1)c1csc2ccccc12.
What is the InChIKey of (1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine?
The InChIKey is GIJUIGHJKVNOFQ-MCMMXHMISA-N. The full InChI is InChI=1S/C18H19NOS2/c1-13(17-12-21-18-6-4-3-5-16(17)18)19-11-14-7-9-15(10-8-14)22(2)20/h3-10,12-13,19H,11H2,1-2H3/t13-,22-/m1/s1.
What are the key properties of (1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine?
(1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine has a molecular weight of 329.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 97031531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).