N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H18ClNS — CID 81376952

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC[C@H](NC1CCCc2sccc21)c1ccccc1Cl
InChIInChI=1S/C16H18ClNS/c1-11(12-5-2-3-6-14(12)17)18-15-7-4-8-16-13(15)9-10-19-16/h2-3,5-6,9-11,15,18H,4,7-8H2,1H3/t11-,15?/m0/s1
InChIKeyCESFGTUKJDAQKY-VPHXOMNUSA-N
MW291.85 g/mol
LogP5.13
Rot. Bonds3

About N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 81376952) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID81376952
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC[C@H](NC1CCCc2sccc21)c1ccccc1Cl
InChIInChI=1S/C16H18ClNS/c1-11(12-5-2-3-6-14(12)17)18-15-7-4-8-16-13(15)9-10-19-16/h2-3,5-6,9-11,15,18H,4,7-8H2,1H3/t11-,15?/m0/s1
InChIKeyCESFGTUKJDAQKY-VPHXOMNUSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol
CID 62841470
N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842628
N-[(1S)-1-(3-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81366575
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466625
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840260
N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842289
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 81377462
N-[(1S)-1-(2-chlorophenyl)ethyl]-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115418524
N-[(1R)-1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81351326
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840259
N-[1-(1-benzofuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841258
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 81377325

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 81376952) is N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is C[C@H](NC1CCCc2sccc21)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is CESFGTUKJDAQKY-VPHXOMNUSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-11(12-5-2-3-6-14(12)17)18-15-7-4-8-16-13(15)9-10-19-16/h2-3,5-6,9-11,15,18H,4,7-8H2,1H3/t11-,15?/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 291.85 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 81376952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).