4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid

C12H10BrNO5S — CID 54751409

IUPAC4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid
SMILESCn1c(=O)c(C(=O)CCC(=O)O)c(O)c2sc(Br)cc21
InChIInChI=1S/C12H10BrNO5S/c1-14-5-4-7(13)20-11(5)10(18)9(12(14)19)6(15)2-3-8(16)17/h4,18H,2-3H2,1H3,(H,16,17)
InChIKeyNBMGJYLADNKNLF-UHFFFAOYSA-N
MW360.19 g/mol
LogP2.12
Rot. Bonds4

About 4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid

4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid (PubChem CID 54751409) has the molecular formula C12H10BrNO5S and a molecular weight of 360.19 g/mol. Its IUPAC name is 4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid
PubChem CID54751409
Molecular FormulaC12H10BrNO5S
Molecular Weight360.19 g/mol
Exact Mass358.95
IUPAC Name4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid
SMILESCn1c(=O)c(C(=O)CCC(=O)O)c(O)c2sc(Br)cc21
InChIInChI=1S/C12H10BrNO5S/c1-14-5-4-7(13)20-11(5)10(18)9(12(14)19)6(15)2-3-8(16)17/h4,18H,2-3H2,1H3,(H,16,17)
InChIKeyNBMGJYLADNKNLF-UHFFFAOYSA-N
XLogP2.12
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid (CID 54751409) is 4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid is Cn1c(=O)c(C(=O)CCC(=O)O)c(O)c2sc(Br)cc21.
What is the InChIKey of 4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid?
The InChIKey is NBMGJYLADNKNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO5S/c1-14-5-4-7(13)20-11(5)10(18)9(12(14)19)6(15)2-3-8(16)17/h4,18H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid?
4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid has a molecular weight of 360.19 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridin-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 54751409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).