1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate

C23H28N2O5S — CID 144721223

IUPAC1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate
SMILESCCC(=O)OC(C)c1ccc(CCOc2ccc(CC(SC)C(=O)NC=O)cc2)nc1
InChIInChI=1S/C23H28N2O5S/c1-4-22(27)30-16(2)18-7-8-19(24-14-18)11-12-29-20-9-5-17(6-10-20)13-21(31-3)23(28)25-15-26/h5-10,14-16,21H,4,11-13H2,1-3H3,(H,25,26,28)
InChIKeyXUFKZWSWNIJNTB-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.26
Rot. Bonds12

About 1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate

1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate (PubChem CID 144721223) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate.

Molecular Properties

Compound Name1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate
PubChem CID144721223
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate
SMILESCCC(=O)OC(C)c1ccc(CCOc2ccc(CC(SC)C(=O)NC=O)cc2)nc1
InChIInChI=1S/C23H28N2O5S/c1-4-22(27)30-16(2)18-7-8-19(24-14-18)11-12-29-20-9-5-17(6-10-20)13-21(31-3)23(28)25-15-26/h5-10,14-16,21H,4,11-13H2,1-3H3,(H,25,26,28)
InChIKeyXUFKZWSWNIJNTB-UHFFFAOYSA-N
XLogP3.26
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate?
The IUPAC name of 1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate (CID 144721223) is 1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate.
What is the SMILES notation for 1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate?
The canonical SMILES for 1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate is CCC(=O)OC(C)c1ccc(CCOc2ccc(CC(SC)C(=O)NC=O)cc2)nc1.
What is the InChIKey of 1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate?
The InChIKey is XUFKZWSWNIJNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-4-22(27)30-16(2)18-7-8-19(24-14-18)11-12-29-20-9-5-17(6-10-20)13-21(31-3)23(28)25-15-26/h5-10,14-16,21H,4,11-13H2,1-3H3,(H,25,26,28).
What are the key properties of 1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate?
1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate has a molecular weight of 444.55 g/mol, XLogP of 3.26, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate is sourced from PubChem (CID 144721223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).