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

C20H18N2O3S — CID 118597638

IUPAC3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@H]1CCOc2cc(-c3ccsc3)ccc21
InChIInChI=1S/C20H18N2O3S/c23-20(24)17-3-6-21-11-18(17)22-10-14-4-7-25-19-9-13(1-2-16(14)19)15-5-8-26-12-15/h1-3,5-6,8-9,11-12,14,22H,4,7,10H2,(H,23,24)/t14-/m1/s1
InChIKeyPWVSOZJTWGBRAX-CQSZACIVSA-N
MW366.44 g/mol
LogP4.49
Rot. Bonds5

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

3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118597638) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118597638
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@H]1CCOc2cc(-c3ccsc3)ccc21
InChIInChI=1S/C20H18N2O3S/c23-20(24)17-3-6-21-11-18(17)22-10-14-4-7-25-19-9-13(1-2-16(14)19)15-5-8-26-12-15/h1-3,5-6,8-9,11-12,14,22H,4,7,10H2,(H,23,24)/t14-/m1/s1
InChIKeyPWVSOZJTWGBRAX-CQSZACIVSA-N
XLogP4.49
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118597638) is 3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NC[C@H]1CCOc2cc(-c3ccsc3)ccc21.
What is the InChIKey of 3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is PWVSOZJTWGBRAX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-20(24)17-3-6-21-11-18(17)22-10-14-4-7-25-19-9-13(1-2-16(14)19)15-5-8-26-12-15/h1-3,5-6,8-9,11-12,14,22H,4,7,10H2,(H,23,24)/t14-/m1/s1.
What are the key properties of 3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-7-thiophen-3-yl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118597638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).