(3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile

C32H28F3NO3S — CID 131986165

IUPAC(3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@@H](CC#N)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIInChI=1S/C32H28F3NO3S/c1-4-5-23(14-15-36)24-7-9-25(10-8-24)39-20-22-6-13-29-28(19-22)30(31(40-29)32(33,34)35)27-12-11-26(18-21(27)2)38-17-16-37-3/h6-13,18-19,23H,14,16-17,20H2,1-3H3/t23-/m0/s1
InChIKeyYURSBSRWPPZXDP-QHCPKHFHSA-N
MW563.64 g/mol
LogP8.52
Rot. Bonds10

About (3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile

(3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile (PubChem CID 131986165) has the molecular formula C32H28F3NO3S and a molecular weight of 563.64 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
PubChem CID131986165
Molecular FormulaC32H28F3NO3S
Molecular Weight563.64 g/mol
Exact Mass563.17
IUPAC Name(3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@@H](CC#N)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIInChI=1S/C32H28F3NO3S/c1-4-5-23(14-15-36)24-7-9-25(10-8-24)39-20-22-6-13-29-28(19-22)30(31(40-29)32(33,34)35)27-12-11-26(18-21(27)2)38-17-16-37-3/h6-13,18-19,23H,14,16-17,20H2,1-3H3/t23-/m0/s1
InChIKeyYURSBSRWPPZXDP-QHCPKHFHSA-N
XLogP8.52
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-Methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile
CID 18513172
[Cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]butanoate
CID 54050072
(1R,2R)-2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile
CID 70027420
5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 130357490
(3S)-Ethyl 3-(4-((3-(2-(trifluoromethyl)phenyl)benzo[b]thiophen-5-yl)methoxy)phenyl)hex-4-ynoate
CID 131747157
5-(Chloromethyl)-3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophene
CID 131986083
(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986091
5-(Chloromethyl)-2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophene
CID 131986170
[3-[4-(2-Methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methanol
CID 131986255
[2-Fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methanol
CID 131986263
(3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
CID 131986268
(3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
CID 131986287

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The IUPAC name of (3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile (CID 131986165) is (3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile.
What is the SMILES notation for (3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The canonical SMILES for (3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile is CC#C[C@@H](CC#N)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The InChIKey is YURSBSRWPPZXDP-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H28F3NO3S/c1-4-5-23(14-15-36)24-7-9-25(10-8-24)39-20-22-6-13-29-28(19-22)30(31(40-29)32(33,34)35)27-12-11-26(18-21(27)2)38-17-16-37-3/h6-13,18-19,23H,14,16-17,20H2,1-3H3/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
(3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile has a molecular weight of 563.64 g/mol, XLogP of 8.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile is sourced from PubChem (CID 131986165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).