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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Related Compounds

2-[3-(4-ethylphenyl)-1-phenyl-1H-pyrazol-4-yl]-3-(2-furylmethyl)-1,3-thiazolidin-4-one
CID 2874571
2-(1,3-Diphenyl-4-pyrazolyl)-3-(2-furanylmethyl)-4-thiazolidinone
CID 2998807
3-(Furan-2-ylmethyl)-2-[4-(2-oxochromen-3-yl)-1-phenylpyrazol-3-yl]-1,3-thiazolidin-4-one
CID 2998250
N-{(1Z)-3-[(furan-2-ylmethyl)amino]-3-oxo-1-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl}benzamide
CID 5733807
(5Z)-5-[(1,3-Diphenyl-1H-pyrazol-4-YL)methylene]-3-(2-furylmethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 5796824
N-benzyl-N-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-2-furamide
CID 1289335
N-(furan-2-ylmethyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7267767
2-[4-[[[1-[(2-Fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59823676
Tert-butyl 2-[4-[[[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoate
CID 59823689
2-[4-[[[1-[(2-Fluorocyclohexa-1,5-dien-1-yl)methyl]-4-methylpyrazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 143118261
(2S)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 1353046
(2R)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 1353048

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).