3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid

C16H16N2O2S — CID 77105702

IUPAC3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCSc2ccccc21
InChIInChI=1S/C16H16N2O2S/c19-16(20)13-5-7-17-10-14(13)18-9-11-6-8-21-15-4-2-1-3-12(11)15/h1-5,7,10-11,18H,6,8-9H2,(H,19,20)
InChIKeyCSTNPQXWKMDTFL-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.47
Rot. Bonds4

About 3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid

3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid (PubChem CID 77105702) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid
PubChem CID77105702
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCSc2ccccc21
InChIInChI=1S/C16H16N2O2S/c19-16(20)13-5-7-17-10-14(13)18-9-11-6-8-21-15-4-2-1-3-12(11)15/h1-5,7,10-11,18H,6,8-9H2,(H,19,20)
InChIKeyCSTNPQXWKMDTFL-UHFFFAOYSA-N
XLogP3.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Benzylamino)pyridine-4-carboxylic acid
CID 71767874
3-{[(5-Methylthiophen-2-yl)methyl]amino}pyridine-4-carboxylic acid
CID 77106317
3-[(4-Methylthiophen-2-Yl)methylamino]pyridine-4-Carboxylic Acid
CID 114286469
3-(4-Phenylbutylamino)pyridine-4-carboxylic acid
CID 71765996
3-(Cyclohexylmethylamino)pyridine-4-carboxylic acid
CID 71766431
US9611221, Example 46
CID 77107119
US9611221, Example 47
CID 77107120
US10179769, Example 48
CID 77107121
3-(Thiophen-3-ylmethylamino)pyridine-4-carboxylic acid
CID 89825587
3-[(3-Methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
CID 89825693
3-[(Biphenyl-4-ylmethyl)amino]pyridine-4-carboxylic acid
CID 71766727
3-(3-Phenylpropylamino)pyridine-4-carboxylic acid
CID 71765680

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid?
The IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid (CID 77105702) is 3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCC1CCSc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid?
The InChIKey is CSTNPQXWKMDTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-16(20)13-5-7-17-10-14(13)18-9-11-6-8-21-15-4-2-1-3-12(11)15/h1-5,7,10-11,18H,6,8-9H2,(H,19,20).
What are the key properties of 3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid?
3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 77105702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).