2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid

C32H26F3NO3S2 — CID 142450846

IUPAC2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid
SMILESCc1ccc2ccccc2c1SN(Cc1ccc(-c2cccc(SCC(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C32H26F3NO3S2/c1-21-9-12-24-5-2-3-8-28(24)31(21)41-36(19-26-15-16-29(39-26)32(33,34)35)18-22-10-13-23(14-11-22)25-6-4-7-27(17-25)40-20-30(37)38/h2-17H,18-20H2,1H3,(H,37,38)
InChIKeyUBZGSZKTDZGNPQ-UHFFFAOYSA-N
MW593.69 g/mol
LogP9.31
Rot. Bonds10

About 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid

2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid (PubChem CID 142450846) has the molecular formula C32H26F3NO3S2 and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid
PubChem CID142450846
Molecular FormulaC32H26F3NO3S2
Molecular Weight593.69 g/mol
Exact Mass593.13
IUPAC Name2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid
SMILESCc1ccc2ccccc2c1SN(Cc1ccc(-c2cccc(SCC(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C32H26F3NO3S2/c1-21-9-12-24-5-2-3-8-28(24)31(21)41-36(19-26-15-16-29(39-26)32(33,34)35)18-22-10-13-23(14-11-22)25-6-4-7-27(17-25)40-20-30(37)38/h2-17H,18-20H2,1H3,(H,37,38)
InChIKeyUBZGSZKTDZGNPQ-UHFFFAOYSA-N
XLogP9.31
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid (CID 142450846) is 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid is Cc1ccc2ccccc2c1SN(Cc1ccc(-c2cccc(SCC(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid?
The InChIKey is UBZGSZKTDZGNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3NO3S2/c1-21-9-12-24-5-2-3-8-28(24)31(21)41-36(19-26-15-16-29(39-26)32(33,34)35)18-22-10-13-23(14-11-22)25-6-4-7-27(17-25)40-20-30(37)38/h2-17H,18-20H2,1H3,(H,37,38).
What are the key properties of 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid?
2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid has a molecular weight of 593.69 g/mol, XLogP of 9.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 142450846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).