N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C16H21N3O3S2 — CID 135435989

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCCSCc2ccco2)n1
InChIInChI=1S/C16H21N3O3S2/c1-2-4-12-9-14(20)19-16(18-12)24-11-15(21)17-6-8-23-10-13-5-3-7-22-13/h3,5,7,9H,2,4,6,8,10-11H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyWWZZIWIQTQNJDG-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.46
Rot. Bonds10

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135435989) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135435989
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCCSCc2ccco2)n1
InChIInChI=1S/C16H21N3O3S2/c1-2-4-12-9-14(20)19-16(18-12)24-11-15(21)17-6-8-23-10-13-5-3-7-22-13/h3,5,7,9H,2,4,6,8,10-11H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyWWZZIWIQTQNJDG-UHFFFAOYSA-N
XLogP2.46
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135435989) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)NCCSCc2ccco2)n1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is WWZZIWIQTQNJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-2-4-12-9-14(20)19-16(18-12)24-11-15(21)17-6-8-23-10-13-5-3-7-22-13/h3,5,7,9H,2,4,6,8,10-11H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 367.50 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135435989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).