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

C13H14N2O5S — CID 54749372

IUPAC(2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid
SMILESCc1csc2c(O)c(C(=O)N[C@@H](C)C(=O)O)c(=O)n(C)c12
InChIInChI=1S/C13H14N2O5S/c1-5-4-21-10-8(5)15(3)12(18)7(9(10)16)11(17)14-6(2)13(19)20/h4,6,16H,1-3H3,(H,14,17)(H,19,20)/t6-/m0/s1
InChIKeyZWTLYZJOXUPRQC-LURJTMIESA-N
MW310.33 g/mol
LogP0.82
Rot. Bonds3

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

(2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid (PubChem CID 54749372) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is (2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid
PubChem CID54749372
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name(2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid
SMILESCc1csc2c(O)c(C(=O)N[C@@H](C)C(=O)O)c(=O)n(C)c12
InChIInChI=1S/C13H14N2O5S/c1-5-4-21-10-8(5)15(3)12(18)7(9(10)16)11(17)14-6(2)13(19)20/h4,6,16H,1-3H3,(H,14,17)(H,19,20)/t6-/m0/s1
InChIKeyZWTLYZJOXUPRQC-LURJTMIESA-N
XLogP0.82
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid (CID 54749372) is (2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid is Cc1csc2c(O)c(C(=O)N[C@@H](C)C(=O)O)c(=O)n(C)c12.
What is the InChIKey of (2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid?
The InChIKey is ZWTLYZJOXUPRQC-LURJTMIESA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-5-4-21-10-8(5)15(3)12(18)7(9(10)16)11(17)14-6(2)13(19)20/h4,6,16H,1-3H3,(H,14,17)(H,19,20)/t6-/m0/s1.
What are the key properties of (2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid?
(2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid has a molecular weight of 310.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-hydroxy-3,4-dimethyl-5-oxothieno[3,2-b]pyridine-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 54749372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).