3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile

C17H14N4O3S — CID 3502998

IUPAC3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(C(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1OC
InChIInChI=1S/C17H14N4O3S/c1-23-11-4-3-8(6-12(11)24-2)14(22)15-13(19)10-5-9(7-18)16(20)21-17(10)25-15/h3-6H,19H2,1-2H3,(H2,20,21)
InChIKeyAISXHDKCYIDRRN-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.58
Rot. Bonds4

About 3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 3502998) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID3502998
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(C(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1OC
InChIInChI=1S/C17H14N4O3S/c1-23-11-4-3-8(6-12(11)24-2)14(22)15-13(19)10-5-9(7-18)16(20)21-17(10)25-15/h3-6H,19H2,1-2H3,(H2,20,21)
InChIKeyAISXHDKCYIDRRN-UHFFFAOYSA-N
XLogP2.58
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 3502998) is 3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is COc1ccc(C(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1OC.
What is the InChIKey of 3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is AISXHDKCYIDRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-23-11-4-3-8(6-12(11)24-2)14(22)15-13(19)10-5-9(7-18)16(20)21-17(10)25-15/h3-6H,19H2,1-2H3,(H2,20,21).
What are the key properties of 3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 354.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-(3,4-dimethoxybenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 3502998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).