2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide

C21H23N3O2S4 — CID 39044507

IUPAC2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide
SMILESO=C(NCCSCc1ccsc1)c1cccc(C(=O)NCCSCc2ccsc2)n1
InChIInChI=1S/C21H23N3O2S4/c25-20(22-6-10-29-14-16-4-8-27-12-16)18-2-1-3-19(24-18)21(26)23-7-11-30-15-17-5-9-28-13-17/h1-5,8-9,12-13H,6-7,10-11,14-15H2,(H,22,25)(H,23,26)
InChIKeyXQVJSAFAGCDNPI-UHFFFAOYSA-N
MW477.70 g/mol
LogP4.53
Rot. Bonds12

About 2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide

2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide (PubChem CID 39044507) has the molecular formula C21H23N3O2S4 and a molecular weight of 477.70 g/mol. Its IUPAC name is 2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide
PubChem CID39044507
Molecular FormulaC21H23N3O2S4
Molecular Weight477.70 g/mol
Exact Mass477.07
IUPAC Name2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide
SMILESO=C(NCCSCc1ccsc1)c1cccc(C(=O)NCCSCc2ccsc2)n1
InChIInChI=1S/C21H23N3O2S4/c25-20(22-6-10-29-14-16-4-8-27-12-16)18-2-1-3-19(24-18)21(26)23-7-11-30-15-17-5-9-28-13-17/h1-5,8-9,12-13H,6-7,10-11,14-15H2,(H,22,25)(H,23,26)
InChIKeyXQVJSAFAGCDNPI-UHFFFAOYSA-N
XLogP4.53
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
CID 18158466
4-methoxy-1-phenyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrazole-3-carboxamide
CID 24502018
6-hydrazinyl-N-(thiophen-3-ylmethyl)pyridine-2-carboxamide
CID 63248051
2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24551791
2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide
CID 24532862
5-[2-(methanesulfonamido)ethyl]-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 24532861
N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18139065
1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
CID 8563110
2-[(2,5-dioxoimidazolidin-1-yl)methyl]-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide
CID 24643529
1-(4-chlorophenyl)-6-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridazine-3-carboxamide
CID 18288535
N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18195771
3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
CID 24551793

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide (CID 39044507) is 2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide is O=C(NCCSCc1ccsc1)c1cccc(C(=O)NCCSCc2ccsc2)n1.
What is the InChIKey of 2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide?
The InChIKey is XQVJSAFAGCDNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S4/c25-20(22-6-10-29-14-16-4-8-27-12-16)18-2-1-3-19(24-18)21(26)23-7-11-30-15-17-5-9-28-13-17/h1-5,8-9,12-13H,6-7,10-11,14-15H2,(H,22,25)(H,23,26).
What are the key properties of 2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide?
2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide has a molecular weight of 477.70 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 39044507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).