ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate

C17H16N2O4S — CID 138512792

IUPACethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(O)c(=O)n(Cc2ccc(N)cc2)c2ccsc12
InChIInChI=1S/C17H16N2O4S/c1-2-23-17(22)13-14(20)16(21)19(12-7-8-24-15(12)13)9-10-3-5-11(18)6-4-10/h3-8,20H,2,9,18H2,1H3
InChIKeyHNCJMUKCUZSSNO-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.58
Rot. Bonds4

About ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate

ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate (PubChem CID 138512792) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
PubChem CID138512792
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Nameethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(O)c(=O)n(Cc2ccc(N)cc2)c2ccsc12
InChIInChI=1S/C17H16N2O4S/c1-2-23-17(22)13-14(20)16(21)19(12-7-8-24-15(12)13)9-10-3-5-11(18)6-4-10/h3-8,20H,2,9,18H2,1H3
InChIKeyHNCJMUKCUZSSNO-UHFFFAOYSA-N
XLogP2.58
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate (CID 138512792) is ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate is CCOC(=O)c1c(O)c(=O)n(Cc2ccc(N)cc2)c2ccsc12.
What is the InChIKey of ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is HNCJMUKCUZSSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-2-23-17(22)13-14(20)16(21)19(12-7-8-24-15(12)13)9-10-3-5-11(18)6-4-10/h3-8,20H,2,9,18H2,1H3.
What are the key properties of ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-aminophenyl)methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 138512792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).