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

C12H11BrN2O5S — CID 54751408

IUPAC2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid
SMILESCc1c(Br)sc2c(O)c(C(=O)NCC(=O)O)c(=O)n(C)c12
InChIInChI=1S/C12H11BrN2O5S/c1-4-7-9(21-10(4)13)8(18)6(12(20)15(7)2)11(19)14-3-5(16)17/h18H,3H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyALSWAXSBJZTALC-UHFFFAOYSA-N
MW375.20 g/mol
LogP1.19
Rot. Bonds3

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

2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid (PubChem CID 54751408) has the molecular formula C12H11BrN2O5S and a molecular weight of 375.20 g/mol. Its IUPAC name is 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid
PubChem CID54751408
Molecular FormulaC12H11BrN2O5S
Molecular Weight375.20 g/mol
Exact Mass373.96
IUPAC Name2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid
SMILESCc1c(Br)sc2c(O)c(C(=O)NCC(=O)O)c(=O)n(C)c12
InChIInChI=1S/C12H11BrN2O5S/c1-4-7-9(21-10(4)13)8(18)6(12(20)15(7)2)11(19)14-3-5(16)17/h18H,3H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyALSWAXSBJZTALC-UHFFFAOYSA-N
XLogP1.19
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid (CID 54751408) is 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid is Cc1c(Br)sc2c(O)c(C(=O)NCC(=O)O)c(=O)n(C)c12.
What is the InChIKey of 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid?
The InChIKey is ALSWAXSBJZTALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5S/c1-4-7-9(21-10(4)13)8(18)6(12(20)15(7)2)11(19)14-3-5(16)17/h18H,3H2,1-2H3,(H,14,19)(H,16,17).
What are the key properties of 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid?
2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid has a molecular weight of 375.20 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]acetic acid is sourced from PubChem (CID 54751408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).