[4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate

C24H24N2O4S — CID 166205317

IUPAC[4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc(SC(C)C(=O)OCc2ccc(OCc3cccnc3)cc2)cc1
InChIInChI=1S/C24H24N2O4S/c1-17(31-23-11-7-21(8-12-23)26-18(2)27)24(28)30-15-19-5-9-22(10-6-19)29-16-20-4-3-13-25-14-20/h3-14,17H,15-16H2,1-2H3,(H,26,27)
InChIKeyRWUCCWIUBWJYHX-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.84
Rot. Bonds9

About [4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate

[4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate (PubChem CID 166205317) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is [4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate
PubChem CID166205317
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name[4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc(SC(C)C(=O)OCc2ccc(OCc3cccnc3)cc2)cc1
InChIInChI=1S/C24H24N2O4S/c1-17(31-23-11-7-21(8-12-23)26-18(2)27)24(28)30-15-19-5-9-22(10-6-19)29-16-20-4-3-13-25-14-20/h3-14,17H,15-16H2,1-2H3,(H,26,27)
InChIKeyRWUCCWIUBWJYHX-UHFFFAOYSA-N
XLogP4.84
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-naphthalen-2-ylsulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 7402902
1-[(4-methylphenyl)methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]urea
CID 156825214
(2S)-2-[4-(pyridin-3-ylmethoxy)anilino]butanamide
CID 95767486
(2S)-N-propan-2-yl-2-[4-(pyridin-3-ylmethoxy)phenoxy]propanamide
CID 94538513
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
N-naphthalen-2-yl-2-[4-(pyridin-3-ylmethoxy)phenoxy]acetamide
CID 71939692
N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide
CID 55767821
4-[4-(pyridin-3-ylmethoxy)anilino]benzoic acid
CID 70036759
1-[4-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 43503736
N-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]acetamide
CID 27654042
4-(pyridin-3-ylmethoxy)benzoate
CID 40981209

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate?
The IUPAC name of [4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate (CID 166205317) is [4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate.
What is the SMILES notation for [4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate?
The canonical SMILES for [4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate is CC(=O)Nc1ccc(SC(C)C(=O)OCc2ccc(OCc3cccnc3)cc2)cc1.
What is the InChIKey of [4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate?
The InChIKey is RWUCCWIUBWJYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-17(31-23-11-7-21(8-12-23)26-18(2)27)24(28)30-15-19-5-9-22(10-6-19)29-16-20-4-3-13-25-14-20/h3-14,17H,15-16H2,1-2H3,(H,26,27).
What are the key properties of [4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate?
[4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate has a molecular weight of 436.53 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate is sourced from PubChem (CID 166205317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).