3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide

C20H19N3OS3 — CID 658221

IUPAC3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(-c3cccs3)c2c1N
InChIInChI=1S/C20H19N3OS3/c1-3-23(4-2)20(24)18-17(21)16-12(14-7-5-9-25-14)11-13(22-19(16)27-18)15-8-6-10-26-15/h5-11H,3-4,21H2,1-2H3
InChIKeyFEQAQKXPWHKXDV-UHFFFAOYSA-N
MW413.59 g/mol
LogP5.82
Rot. Bonds5

About 3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 658221) has the molecular formula C20H19N3OS3 and a molecular weight of 413.59 g/mol. Its IUPAC name is 3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID658221
Molecular FormulaC20H19N3OS3
Molecular Weight413.59 g/mol
Exact Mass413.07
IUPAC Name3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(-c3cccs3)c2c1N
InChIInChI=1S/C20H19N3OS3/c1-3-23(4-2)20(24)18-17(21)16-12(14-7-5-9-25-14)11-13(22-19(16)27-18)15-8-6-10-26-15/h5-11H,3-4,21H2,1-2H3
InChIKeyFEQAQKXPWHKXDV-UHFFFAOYSA-N
XLogP5.82
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide (CID 658221) is 3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide is CCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(-c3cccs3)c2c1N.
What is the InChIKey of 3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is FEQAQKXPWHKXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS3/c1-3-23(4-2)20(24)18-17(21)16-12(14-7-5-9-25-14)11-13(22-19(16)27-18)15-8-6-10-26-15/h5-11H,3-4,21H2,1-2H3.
What are the key properties of 3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-diethyl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 658221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).