3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C21H20N2O3S — CID 118597778

IUPAC3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1sccc1-c1ccc2c(c1)OCC[C@@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C21H20N2O3S/c1-13-16(6-9-27-13)14-2-3-17-15(5-8-26-20(17)10-14)11-23-19-12-22-7-4-18(19)21(24)25/h2-4,6-7,9-10,12,15,23H,5,8,11H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyOEJXFDZQCNXEOP-OAHLLOKOSA-N
MW380.47 g/mol
LogP4.79
Rot. Bonds5

About 3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118597778) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118597778
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1sccc1-c1ccc2c(c1)OCC[C@@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C21H20N2O3S/c1-13-16(6-9-27-13)14-2-3-17-15(5-8-26-20(17)10-14)11-23-19-12-22-7-4-18(19)21(24)25/h2-4,6-7,9-10,12,15,23H,5,8,11H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyOEJXFDZQCNXEOP-OAHLLOKOSA-N
XLogP4.79
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118597778) is 3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is Cc1sccc1-c1ccc2c(c1)OCC[C@@H]2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is OEJXFDZQCNXEOP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-13-16(6-9-27-13)14-2-3-17-15(5-8-26-20(17)10-14)11-23-19-12-22-7-4-18(19)21(24)25/h2-4,6-7,9-10,12,15,23H,5,8,11H2,1H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118597778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).