2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

C28H31N3O3S — CID 59823686

IUPAC2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cccc(-n2cc(C)c(CN(Cc3ccc(SC(C)(C)C(=O)O)cc3)Cc3ccco3)n2)c1
InChIInChI=1S/C28H31N3O3S/c1-20-7-5-8-23(15-20)31-16-21(2)26(29-31)19-30(18-24-9-6-14-34-24)17-22-10-12-25(13-11-22)35-28(3,4)27(32)33/h5-16H,17-19H2,1-4H3,(H,32,33)
InChIKeyAGMKDGJKKMVYCP-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.24
Rot. Bonds10

About 2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59823686) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59823686
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCc1cccc(-n2cc(C)c(CN(Cc3ccc(SC(C)(C)C(=O)O)cc3)Cc3ccco3)n2)c1
InChIInChI=1S/C28H31N3O3S/c1-20-7-5-8-23(15-20)31-16-21(2)26(29-31)19-30(18-24-9-6-14-34-24)17-22-10-12-25(13-11-22)35-28(3,4)27(32)33/h5-16H,17-19H2,1-4H3,(H,32,33)
InChIKeyAGMKDGJKKMVYCP-UHFFFAOYSA-N
XLogP6.24
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59823686) is 2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is Cc1cccc(-n2cc(C)c(CN(Cc3ccc(SC(C)(C)C(=O)O)cc3)Cc3ccco3)n2)c1.
What is the InChIKey of 2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is AGMKDGJKKMVYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-20-7-5-8-23(15-20)31-16-21(2)26(29-31)19-30(18-24-9-6-14-34-24)17-22-10-12-25(13-11-22)35-28(3,4)27(32)33/h5-16H,17-19H2,1-4H3,(H,32,33).
What are the key properties of 2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 489.64 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59823686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).