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

C19H24N2O4S — CID 12677812

IUPAC2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
SMILESCCC(C)c1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2.NCCO
InChIInChI=1S/C17H17NO3S.C2H7NO/c1-3-9(2)10-4-5-15-11(6-10)16-12(8-22-15)14(19)7-13(18-16)17(20)21;3-1-2-4/h4-7,9H,3,8H2,1-2H3,(H,18,19)(H,20,21);4H,1-3H2
InChIKeyYSWBAIGJLBOPCN-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.80
Rot. Bonds4

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

2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid (PubChem CID 12677812) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
PubChem CID12677812
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
SMILESCCC(C)c1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2.NCCO
InChIInChI=1S/C17H17NO3S.C2H7NO/c1-3-9(2)10-4-5-15-11(6-10)16-12(8-22-15)14(19)7-13(18-16)17(20)21;3-1-2-4/h4-7,9H,3,8H2,1-2H3,(H,18,19)(H,20,21);4H,1-3H2
InChIKeyYSWBAIGJLBOPCN-UHFFFAOYSA-N
XLogP2.80
TPSA116.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid (CID 12677812) is 2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid is CCC(C)c1ccc2c(c1)-c1[nH]c(C(=O)O)cc(=O)c1CS2.NCCO.
What is the InChIKey of 2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
The InChIKey is YSWBAIGJLBOPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S.C2H7NO/c1-3-9(2)10-4-5-15-11(6-10)16-12(8-22-15)14(19)7-13(18-16)17(20)21;3-1-2-4/h4-7,9H,3,8H2,1-2H3,(H,18,19)(H,20,21);4H,1-3H2.
What are the key properties of 2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid?
2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;9-butan-2-yl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 12677812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).