N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide

C19H22N2O2S2 — CID 53243694

IUPACN-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide
SMILESCN(C)CCSSCCNC(=O)c1ccc(C#Cc2ccccc2)o1
InChIInChI=1S/C19H22N2O2S2/c1-21(2)13-15-25-24-14-12-20-19(22)18-11-10-17(23-18)9-8-16-6-4-3-5-7-16/h3-7,10-11H,12-15H2,1-2H3,(H,20,22)
InChIKeyLMFCULCDXBRNAA-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.35
Rot. Bonds8

About N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide

N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide (PubChem CID 53243694) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide
PubChem CID53243694
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC NameN-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide
SMILESCN(C)CCSSCCNC(=O)c1ccc(C#Cc2ccccc2)o1
InChIInChI=1S/C19H22N2O2S2/c1-21(2)13-15-25-24-14-12-20-19(22)18-11-10-17(23-18)9-8-16-6-4-3-5-7-16/h3-7,10-11H,12-15H2,1-2H3,(H,20,22)
InChIKeyLMFCULCDXBRNAA-UHFFFAOYSA-N
XLogP3.35
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide with MolForge

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Related Compounds

S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate
CID 587512
1-(4-chlorophenyl)-3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]urea
CID 3827955
ethyl 2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]azetidin-3-yl]acetate;hydrochloride
CID 66865692
2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241464
N-[2-(dimethylamino)ethyl]-5-(methylsulfamoyl)furan-2-carboxamide
CID 110476323
N-(2-aminoethyl)-5-[(dimethylamino)methyl]furan-2-carboxamide
CID 10104585
2-(3,4-dichlorophenyl)-N-[3-[2-(dimethylamino)ethyldisulfanyl]propyl]acetamide
CID 142460671
2-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]acetic acid
CID 114199769
5-[2-(dimethylamino)ethyldisulfanyl]-1-phenylpentan-2-one;ethane
CID 159978381
2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241802
[5-(2-phenylethynyl)furan-2-yl]methanol
CID 607770
N-[2-(dimethylamino)ethyl]-2-(2-phenylethyl)benzamide
CID 71396924

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide (CID 53243694) is N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide is CN(C)CCSSCCNC(=O)c1ccc(C#Cc2ccccc2)o1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide?
The InChIKey is LMFCULCDXBRNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-21(2)13-15-25-24-14-12-20-19(22)18-11-10-17(23-18)9-8-16-6-4-3-5-7-16/h3-7,10-11H,12-15H2,1-2H3,(H,20,22).
What are the key properties of N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide?
N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-5-(2-phenylethynyl)furan-2-carboxamide is sourced from PubChem (CID 53243694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).