ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate

C13H13BrN2O5S — CID 67429520

IUPACethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(O)c2sc(Br)cc2n(C)c1=O
InChIInChI=1S/C13H13BrN2O5S/c1-3-21-8(17)5-15-12(19)9-10(18)11-6(4-7(14)22-11)16(2)13(9)20/h4,18H,3,5H2,1-2H3,(H,15,19)
InChIKeyHFKBSRCFKMBGFY-UHFFFAOYSA-N
MW389.23 g/mol
LogP1.36
Rot. Bonds4

About ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate

ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate (PubChem CID 67429520) has the molecular formula C13H13BrN2O5S and a molecular weight of 389.23 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate
PubChem CID67429520
Molecular FormulaC13H13BrN2O5S
Molecular Weight389.23 g/mol
Exact Mass387.97
IUPAC Nameethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1c(O)c2sc(Br)cc2n(C)c1=O
InChIInChI=1S/C13H13BrN2O5S/c1-3-21-8(17)5-15-12(19)9-10(18)11-6(4-7(14)22-11)16(2)13(9)20/h4,18H,3,5H2,1-2H3,(H,15,19)
InChIKeyHFKBSRCFKMBGFY-UHFFFAOYSA-N
XLogP1.36
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate (CID 67429520) is ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1c(O)c2sc(Br)cc2n(C)c1=O.
What is the InChIKey of ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate?
The InChIKey is HFKBSRCFKMBGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O5S/c1-3-21-8(17)5-15-12(19)9-10(18)11-6(4-7(14)22-11)16(2)13(9)20/h4,18H,3,5H2,1-2H3,(H,15,19).
What are the key properties of ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate?
ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate has a molecular weight of 389.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate is sourced from PubChem (CID 67429520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).