2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid

C27H26F3NO4S — CID 142869575

IUPAC2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESC=CCCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C27H26F3NO4S/c1-2-3-7-23-20(15-24(35-23)19-8-11-21(12-9-19)27(28,29)30)10-13-25(32)31-22-6-4-5-18(14-22)16-36-17-26(33)34/h2,4-6,8-9,11-12,14-15H,1,3,7,10,13,16-17H2,(H,31,32)(H,33,34)
InChIKeyPWGPFZQCNBJRIY-UHFFFAOYSA-N
MW517.57 g/mol
LogP6.97
Rot. Bonds12

About 2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid

2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid (PubChem CID 142869575) has the molecular formula C27H26F3NO4S and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid
PubChem CID142869575
Molecular FormulaC27H26F3NO4S
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC Name2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESC=CCCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C27H26F3NO4S/c1-2-3-7-23-20(15-24(35-23)19-8-11-21(12-9-19)27(28,29)30)10-13-25(32)31-22-6-4-5-18(14-22)16-36-17-26(33)34/h2,4-6,8-9,11-12,14-15H,1,3,7,10,13,16-17H2,(H,31,32)(H,33,34)
InChIKeyPWGPFZQCNBJRIY-UHFFFAOYSA-N
XLogP6.97
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid
CID 119240584
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
3-[2-butyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoic acid
CID 68833126
2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240560
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47003826
2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120530659
2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240884
N-(3-ethylphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 23579193
N-[3-(aminomethyl)phenyl]pent-4-enamide
CID 63254423
2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240605
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid (CID 142869575) is 2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid is C=CCCc1oc(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)Nc1cccc(CSCC(=O)O)c1.
What is the InChIKey of 2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is PWGPFZQCNBJRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4S/c1-2-3-7-23-20(15-24(35-23)19-8-11-21(12-9-19)27(28,29)30)10-13-25(32)31-22-6-4-5-18(14-22)16-36-17-26(33)34/h2,4-6,8-9,11-12,14-15H,1,3,7,10,13,16-17H2,(H,31,32)(H,33,34).
What are the key properties of 2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 517.57 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 142869575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).