N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide

C16H19NO4S — CID 2198180

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCSCc2ccco2)c1
InChIInChI=1S/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18)
InChIKeyYUBKFSPHTAYGBR-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.96
Rot. Bonds8

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide (PubChem CID 2198180) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide
PubChem CID2198180
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCSCc2ccco2)c1
InChIInChI=1S/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18)
InChIKeyYUBKFSPHTAYGBR-UHFFFAOYSA-N
XLogP2.96
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide (CID 2198180) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCCSCc2ccco2)c1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide?
The InChIKey is YUBKFSPHTAYGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide has a molecular weight of 321.40 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2198180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).