methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate

C35H32F3NO5S2 — CID 152903768

IUPACmethyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
SMILESC/C=S(\c1c(C)ccc2ccccc12)N(Cc1ccc(-c2cccc(S(=O)(=O)CC(=O)OC)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C35H32F3NO5S2/c1-4-45(34-24(2)12-15-27-8-5-6-11-31(27)34)39(22-29-18-19-32(44-29)35(36,37)38)21-25-13-16-26(17-14-25)28-9-7-10-30(20-28)46(41,42)23-33(40)43-3/h4-20H,21-23H2,1-3H3
InChIKeyUFVJSSUDKOWSPZ-UHFFFAOYSA-N
MW667.77 g/mol
LogP8.44
Rot. Bonds10

About methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate

methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate (PubChem CID 152903768) has the molecular formula C35H32F3NO5S2 and a molecular weight of 667.77 g/mol. Its IUPAC name is methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
PubChem CID152903768
Molecular FormulaC35H32F3NO5S2
Molecular Weight667.77 g/mol
Exact Mass667.17
IUPAC Namemethyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
SMILESC/C=S(\c1c(C)ccc2ccccc12)N(Cc1ccc(-c2cccc(S(=O)(=O)CC(=O)OC)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C35H32F3NO5S2/c1-4-45(34-24(2)12-15-27-8-5-6-11-31(27)34)39(22-29-18-19-32(44-29)35(36,37)38)21-25-13-16-26(17-14-25)28-9-7-10-30(20-28)46(41,42)23-33(40)43-3/h4-20H,21-23H2,1-3H3
InChIKeyUFVJSSUDKOWSPZ-UHFFFAOYSA-N
XLogP8.44
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
The IUPAC name of methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate (CID 152903768) is methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate is C/C=S(\c1c(C)ccc2ccccc12)N(Cc1ccc(-c2cccc(S(=O)(=O)CC(=O)OC)c2)cc1)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
The InChIKey is UFVJSSUDKOWSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3NO5S2/c1-4-45(34-24(2)12-15-27-8-5-6-11-31(27)34)39(22-29-18-19-32(44-29)35(36,37)38)21-25-13-16-26(17-14-25)28-9-7-10-30(20-28)46(41,42)23-33(40)43-3/h4-20H,21-23H2,1-3H3.
What are the key properties of methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate has a molecular weight of 667.77 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[[[(E)-ethylidene-(2-methylnaphthalen-1-yl)-λ4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate is sourced from PubChem (CID 152903768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).