S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate

C16H22N2O3S — CID 22907985

IUPACS-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate
SMILESC=CCOC(=O)N(C)CCCCC(=O)SCc1ccccn1
InChIInChI=1S/C16H22N2O3S/c1-3-12-21-16(20)18(2)11-7-5-9-15(19)22-13-14-8-4-6-10-17-14/h3-4,6,8,10H,1,5,7,9,11-13H2,2H3
InChIKeyCNQVJVIADOKWGO-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.27
Rot. Bonds9

About S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate

S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate (PubChem CID 22907985) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate.

Molecular Properties

Compound NameS-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate
PubChem CID22907985
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameS-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate
SMILESC=CCOC(=O)N(C)CCCCC(=O)SCc1ccccn1
InChIInChI=1S/C16H22N2O3S/c1-3-12-21-16(20)18(2)11-7-5-9-15(19)22-13-14-8-4-6-10-17-14/h3-4,6,8,10H,1,5,7,9,11-13H2,2H3
InChIKeyCNQVJVIADOKWGO-UHFFFAOYSA-N
XLogP3.27
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate?
The IUPAC name of S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate (CID 22907985) is S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate.
What is the SMILES notation for S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate?
The canonical SMILES for S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate is C=CCOC(=O)N(C)CCCCC(=O)SCc1ccccn1.
What is the InChIKey of S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate?
The InChIKey is CNQVJVIADOKWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-3-12-21-16(20)18(2)11-7-5-9-15(19)22-13-14-8-4-6-10-17-14/h3-4,6,8,10H,1,5,7,9,11-13H2,2H3.
What are the key properties of S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate?
S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate has a molecular weight of 322.43 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(pyridin-2-ylmethyl) 5-[methyl(prop-2-enoxycarbonyl)amino]pentanethioate is sourced from PubChem (CID 22907985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).