N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide

C20H21N3O3S2 — CID 2823369

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2ccnc(SCC(=O)NCCSCc3ccco3)n2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-25-16-6-4-15(5-7-16)18-8-9-22-20(23-18)28-14-19(24)21-10-12-27-13-17-3-2-11-26-17/h2-9,11H,10,12-14H2,1H3,(H,21,24)
InChIKeyDIIMUQILVRTZKZ-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.89
Rot. Bonds10

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 2823369) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID2823369
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2ccnc(SCC(=O)NCCSCc3ccco3)n2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-25-16-6-4-15(5-7-16)18-8-9-22-20(23-18)28-14-19(24)21-10-12-27-13-17-3-2-11-26-17/h2-9,11H,10,12-14H2,1H3,(H,21,24)
InChIKeyDIIMUQILVRTZKZ-UHFFFAOYSA-N
XLogP3.89
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide (CID 2823369) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2ccnc(SCC(=O)NCCSCc3ccco3)n2)cc1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is DIIMUQILVRTZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-25-16-6-4-15(5-7-16)18-8-9-22-20(23-18)28-14-19(24)21-10-12-27-13-17-3-2-11-26-17/h2-9,11H,10,12-14H2,1H3,(H,21,24).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 415.54 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2823369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).