2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid

C16H18N2O4S — CID 12677809

IUPAC2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
SMILESCc1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2.NCCO
InChIInChI=1S/C14H11NO3S.C2H7NO/c1-7-2-3-12-8(4-7)13-9(6-19-12)11(16)5-10(15-13)14(17)18;3-1-2-4/h2-5H,6H2,1H3,(H,15,16)(H,17,18);4H,1-3H2
InChIKeySEDDGPFJQXZZKI-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.59
Rot. Bonds2

About 2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid

2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid (PubChem CID 12677809) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
PubChem CID12677809
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
SMILESCc1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2.NCCO
InChIInChI=1S/C14H11NO3S.C2H7NO/c1-7-2-3-12-8(4-7)13-9(6-19-12)11(16)5-10(15-13)14(17)18;3-1-2-4/h2-5H,6H2,1H3,(H,15,16)(H,17,18);4H,1-3H2
InChIKeySEDDGPFJQXZZKI-UHFFFAOYSA-N
XLogP1.59
TPSA116.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid (CID 12677809) is 2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid is Cc1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2.NCCO.
What is the InChIKey of 2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The InChIKey is SEDDGPFJQXZZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S.C2H7NO/c1-7-2-3-12-8(4-7)13-9(6-19-12)11(16)5-10(15-13)14(17)18;3-1-2-4/h2-5H,6H2,1H3,(H,15,16)(H,17,18);4H,1-3H2.
What are the key properties of 2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 12677809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).