(3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine

C18H17ClFNOS — CID 10293499

IUPAC(3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCC[C@H](Oc1ccc(F)c2c(Cl)csc12)c1ccccc1
InChIInChI=1S/C18H17ClFNOS/c1-21-10-9-15(12-5-3-2-4-6-12)22-16-8-7-14(20)17-13(19)11-23-18(16)17/h2-8,11,15,21H,9-10H2,1H3/t15-/m0/s1
InChIKeyFHSIRHCPDSRGCZ-HNNXBMFYSA-N
MW349.86 g/mol
LogP5.42
Rot. Bonds6

About (3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine

(3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine (PubChem CID 10293499) has the molecular formula C18H17ClFNOS and a molecular weight of 349.86 g/mol. Its IUPAC name is (3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine
PubChem CID10293499
Molecular FormulaC18H17ClFNOS
Molecular Weight349.86 g/mol
Exact Mass349.07
IUPAC Name(3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCC[C@H](Oc1ccc(F)c2c(Cl)csc12)c1ccccc1
InChIInChI=1S/C18H17ClFNOS/c1-21-10-9-15(12-5-3-2-4-6-12)22-16-8-7-14(20)17-13(19)11-23-18(16)17/h2-8,11,15,21H,9-10H2,1H3/t15-/m0/s1
InChIKeyFHSIRHCPDSRGCZ-HNNXBMFYSA-N
XLogP5.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.86
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of (3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine (CID 10293499) is (3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for (3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for (3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine is CNCC[C@H](Oc1ccc(F)c2c(Cl)csc12)c1ccccc1.
What is the InChIKey of (3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is FHSIRHCPDSRGCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17ClFNOS/c1-21-10-9-15(12-5-3-2-4-6-12)22-16-8-7-14(20)17-13(19)11-23-18(16)17/h2-8,11,15,21H,9-10H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
(3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 349.86 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-chloro-4-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 10293499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).