tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate

C21H23BrN2O5S — CID 86649740

IUPACtert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Br)cc3)c1=O)CSC2
InChIInChI=1S/C21H23BrN2O5S/c1-21(2,3)29-16(25)8-23-19(27)17-18(26)14-10-30-11-15(14)24(20(17)28)9-12-4-6-13(22)7-5-12/h4-7,26H,8-11H2,1-3H3,(H,23,27)
InChIKeySZIHLFDFNUIUCV-UHFFFAOYSA-N
MW495.40 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate

tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate (PubChem CID 86649740) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate
PubChem CID86649740
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Nametert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Br)cc3)c1=O)CSC2
InChIInChI=1S/C21H23BrN2O5S/c1-21(2,3)29-16(25)8-23-19(27)17-18(26)14-10-30-11-15(14)24(20(17)28)9-12-4-6-13(22)7-5-12/h4-7,26H,8-11H2,1-3H3,(H,23,27)
InChIKeySZIHLFDFNUIUCV-UHFFFAOYSA-N
XLogP3.18
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate (CID 86649740) is tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Br)cc3)c1=O)CSC2.
What is the InChIKey of tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate?
The InChIKey is SZIHLFDFNUIUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c1-21(2,3)29-16(25)8-23-19(27)17-18(26)14-10-30-11-15(14)24(20(17)28)9-12-4-6-13(22)7-5-12/h4-7,26H,8-11H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate?
tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate has a molecular weight of 495.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 86649740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).