2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene

C22H18S — CID 134837415

IUPAC2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene
SMILESC[C@@H](c1ccccc1)c1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C22H18S/c1-16(17-10-4-2-5-11-17)21-19-14-8-9-15-20(19)23-22(21)18-12-6-3-7-13-18/h2-16H,1H3/t16-/m0/s1
InChIKeyNWHDQMQBLQSMLC-INIZCTEOSA-N
MW314.45 g/mol
LogP6.72
Rot. Bonds3

About 2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene

2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene (PubChem CID 134837415) has the molecular formula C22H18S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene.

Molecular Properties

Compound Name2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene
PubChem CID134837415
Molecular FormulaC22H18S
Molecular Weight314.45 g/mol
Exact Mass314.11
IUPAC Name2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene
SMILESC[C@@H](c1ccccc1)c1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C22H18S/c1-16(17-10-4-2-5-11-17)21-19-14-8-9-15-20(19)23-22(21)18-12-6-3-7-13-18/h2-16H,1H3/t16-/m0/s1
InChIKeyNWHDQMQBLQSMLC-INIZCTEOSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(1R)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1-benzothiophene
CID 102576238
2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetic acid
CID 66562492
2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate
CID 70813709
3-methylsulfanyl-2-phenyl-1-benzothiophene
CID 15572646
1-(1-phenylethyl)dibenzothiophene
CID 150655649
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
3-fluoro-2-phenylthiochromen-4-one
CID 11097189
2-phenyl-3-[(2-phenyl-1-benzothiophen-3-yl)sulfonyl]-1-benzothiophene
CID 170560290
N-ethyl-N-methyl-2-phenyl-1-benzothiophen-3-amine
CID 21315894
[2-(4-methylphenyl)-1-benzothiophen-3-yl]-tri(propan-2-yl)silane
CID 101433462

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene?
The IUPAC name of 2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene (CID 134837415) is 2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene.
What is the SMILES notation for 2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene?
The canonical SMILES for 2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene is C[C@@H](c1ccccc1)c1c(-c2ccccc2)sc2ccccc12.
What is the InChIKey of 2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene?
The InChIKey is NWHDQMQBLQSMLC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18S/c1-16(17-10-4-2-5-11-17)21-19-14-8-9-15-20(19)23-22(21)18-12-6-3-7-13-18/h2-16H,1H3/t16-/m0/s1.
What are the key properties of 2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene?
2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene has a molecular weight of 314.45 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[(1S)-1-phenylethyl]-1-benzothiophene is sourced from PubChem (CID 134837415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).