ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate

C15H14N3O2S+ — CID 4294749

IUPACethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc[nH+]c3)ccc2c1N
InChIInChI=1S/C15H13N3O2S/c1-2-20-15(19)13-12(16)10-5-6-11(18-14(10)21-13)9-4-3-7-17-8-9/h3-8H,2,16H2,1H3/p+1
InChIKeyFMJHSFKDRAECLG-UHFFFAOYSA-O
MW300.36 g/mol
LogP2.54
Rot. Bonds3

About ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 4294749) has the molecular formula C15H14N3O2S+ and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID4294749
Molecular FormulaC15H14N3O2S+
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Nameethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc[nH+]c3)ccc2c1N
InChIInChI=1S/C15H13N3O2S/c1-2-20-15(19)13-12(16)10-5-6-11(18-14(10)21-13)9-4-3-7-17-8-9/h3-8H,2,16H2,1H3/p+1
InChIKeyFMJHSFKDRAECLG-UHFFFAOYSA-O
XLogP2.54
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxylate
CID 753891
(3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridin-2-yl)-(4-chlorophenyl)methanone
CID 4751820
ethyl 6-acetyl-3-aminothieno[2,3-b]pyridine-2-carboxylate
CID 2747019
ethyl 3-amino-6-(5-methyl-1-phenyltriazol-4-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 139231552
benzyl 3-amino-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxylate
CID 1009034
3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbohydrazide
CID 53270913
ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
(3-amino-6-phenylthieno[2,3-b]pyridin-2-yl)-(4-methylphenyl)methanone
CID 765624
ethyl 3-amino-8-methylthieno[2,3-b]quinoline-2-carboxylate
CID 865150
phenacyl 3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 19057256
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
3-amino-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxylic acid
CID 14113060

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate (CID 4294749) is ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(-c3ccc[nH+]c3)ccc2c1N.
What is the InChIKey of ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is FMJHSFKDRAECLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3O2S/c1-2-20-15(19)13-12(16)10-5-6-11(18-14(10)21-13)9-4-3-7-17-8-9/h3-8H,2,16H2,1H3/p+1.
What are the key properties of ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-pyridin-1-ium-3-ylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 4294749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).