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

C16H19BrN2O5S — CID 67429401

IUPACtert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate
SMILESCc1c(Br)sc2c(O)c(C(=O)NCC(=O)OC(C)(C)C)c(=O)n(C)c12
InChIInChI=1S/C16H19BrN2O5S/c1-7-10-12(25-13(7)17)11(21)9(15(23)19(10)5)14(22)18-6-8(20)24-16(2,3)4/h21H,6H2,1-5H3,(H,18,22)
InChIKeyDBHXFINYCDCDJJ-UHFFFAOYSA-N
MW431.31 g/mol
LogP2.45
Rot. Bonds3

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

tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate (PubChem CID 67429401) has the molecular formula C16H19BrN2O5S and a molecular weight of 431.31 g/mol. Its IUPAC name is tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate
PubChem CID67429401
Molecular FormulaC16H19BrN2O5S
Molecular Weight431.31 g/mol
Exact Mass430.02
IUPAC Nametert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate
SMILESCc1c(Br)sc2c(O)c(C(=O)NCC(=O)OC(C)(C)C)c(=O)n(C)c12
InChIInChI=1S/C16H19BrN2O5S/c1-7-10-12(25-13(7)17)11(21)9(15(23)19(10)5)14(22)18-6-8(20)24-16(2,3)4/h21H,6H2,1-5H3,(H,18,22)
InChIKeyDBHXFINYCDCDJJ-UHFFFAOYSA-N
XLogP2.45
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate (CID 67429401) is tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate is Cc1c(Br)sc2c(O)c(C(=O)NCC(=O)OC(C)(C)C)c(=O)n(C)c12.
What is the InChIKey of tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate?
The InChIKey is DBHXFINYCDCDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5S/c1-7-10-12(25-13(7)17)11(21)9(15(23)19(10)5)14(22)18-6-8(20)24-16(2,3)4/h21H,6H2,1-5H3,(H,18,22).
What are the key properties of tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate?
tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate has a molecular weight of 431.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetate is sourced from PubChem (CID 67429401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).