2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid

C29H26F3NO3S2 — CID 10187754

IUPAC2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)cc2CN(C)c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C29H26F3NO3S2/c1-19-14-24(12-13-25(19)36-17-28(34)35)37-18-27-21(16-33(2)23-6-4-3-5-7-23)15-26(38-27)20-8-10-22(11-9-20)29(30,31)32/h3-15H,16-18H2,1-2H3,(H,34,35)
InChIKeyWTFZAJWHDSOBLE-UHFFFAOYSA-N
MW557.66 g/mol
LogP8.13
Rot. Bonds10

About 2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10187754) has the molecular formula C29H26F3NO3S2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10187754
Molecular FormulaC29H26F3NO3S2
Molecular Weight557.66 g/mol
Exact Mass557.13
IUPAC Name2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)cc2CN(C)c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C29H26F3NO3S2/c1-19-14-24(12-13-25(19)36-17-28(34)35)37-18-27-21(16-33(2)23-6-4-3-5-7-23)15-26(38-27)20-8-10-22(11-9-20)29(30,31)32/h3-15H,16-18H2,1-2H3,(H,34,35)
InChIKeyWTFZAJWHDSOBLE-UHFFFAOYSA-N
XLogP8.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid (CID 10187754) is 2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)cc2CN(C)c2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is WTFZAJWHDSOBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO3S2/c1-19-14-24(12-13-25(19)36-17-28(34)35)37-18-27-21(16-33(2)23-6-4-3-5-7-23)15-26(38-27)20-8-10-22(11-9-20)29(30,31)32/h3-15H,16-18H2,1-2H3,(H,34,35).
What are the key properties of 2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 557.66 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[3-[(N-methylanilino)methyl]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10187754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).