ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate

C22H19N2O2S+ — CID 4753619

IUPACethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate
SMILESCCOC(=O)c1sc2[nH+]c(-c3ccccc3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H18N2O2S/c1-2-26-22(25)20-19(23)18-16(14-9-5-3-6-10-14)13-17(24-21(18)27-20)15-11-7-4-8-12-15/h3-13H,2,23H2,1H3/p+1
InChIKeyTXLKVSMOZZXCTK-UHFFFAOYSA-O
MW375.47 g/mol
LogP4.81
Rot. Bonds4

About ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate

ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate (PubChem CID 4753619) has the molecular formula C22H19N2O2S+ and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate
PubChem CID4753619
Molecular FormulaC22H19N2O2S+
Molecular Weight375.47 g/mol
Exact Mass375.12
IUPAC Nameethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate
SMILESCCOC(=O)c1sc2[nH+]c(-c3ccccc3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H18N2O2S/c1-2-26-22(25)20-19(23)18-16(14-9-5-3-6-10-14)13-17(24-21(18)27-20)15-11-7-4-8-12-15/h3-13H,2,23H2,1H3/p+1
InChIKeyTXLKVSMOZZXCTK-UHFFFAOYSA-O
XLogP4.81
TPSA66.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-yl)ethanone
CID 4746454
ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
ethyl 3-amino-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 4744821
ethyl 3-amino-5-methoxy-4-phenylthiophene-2-carboxylate
CID 19064926
ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
ethyl 3-amino-5-phenyl-4-propan-2-ylthiophene-2-carboxylate
CID 63399043
ethyl 3-amino-4-(1,3-diphenylpyrazol-4-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 10649541
ethyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 981016
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
CID 161205106

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
The IUPAC name of ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate (CID 4753619) is ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate is CCOC(=O)c1sc2[nH+]c(-c3ccccc3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
The InChIKey is TXLKVSMOZZXCTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18N2O2S/c1-2-26-22(25)20-19(23)18-16(14-9-5-3-6-10-14)13-17(24-21(18)27-20)15-11-7-4-8-12-15/h3-13H,2,23H2,1H3/p+1.
What are the key properties of ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate?
ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-carboxylate is sourced from PubChem (CID 4753619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).