3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde

C21H20N2O2S — CID 144656411

IUPAC3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde
SMILESCc1ccc(-c2ccc3c(c2)OCCC3CNc2cnccc2C=O)s1
InChIInChI=1S/C21H20N2O2S/c1-14-2-5-21(26-14)15-3-4-18-16(7-9-25-20(18)10-15)11-23-19-12-22-8-6-17(19)13-24/h2-6,8,10,12-13,16,23H,7,9,11H2,1H3
InChIKeyKFSPQGUXIKCSAF-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.91
Rot. Bonds5

About 3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde

3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde (PubChem CID 144656411) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde
PubChem CID144656411
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde
SMILESCc1ccc(-c2ccc3c(c2)OCCC3CNc2cnccc2C=O)s1
InChIInChI=1S/C21H20N2O2S/c1-14-2-5-21(26-14)15-3-4-18-16(7-9-25-20(18)10-15)11-23-19-12-22-8-6-17(19)13-24/h2-6,8,10,12-13,16,23H,7,9,11H2,1H3
InChIKeyKFSPQGUXIKCSAF-UHFFFAOYSA-N
XLogP4.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[(4S)-7-cyclopropyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde;ethane;methanol
CID 144656504
methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 155313811
3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 77105139
[3-[[(4R)-7-(N,4-dimethylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanediol
CID 155313897
methoxy-[3-[[(4S)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]-4-pyridinyl]methanol
CID 155364489
3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118612481
3-[[7-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606488
N-[[(4S)-7-phenyl-3,4-dihydro-2H-chromen-4-yl]methyl]pyridin-3-amine
CID 129186352
3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606527
3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 155314072
3-[[6-(2-cyclopropylethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carbaldehyde
CID 144656444
3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598231

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde?
The IUPAC name of 3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde (CID 144656411) is 3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde?
The canonical SMILES for 3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde is Cc1ccc(-c2ccc3c(c2)OCCC3CNc2cnccc2C=O)s1.
What is the InChIKey of 3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde?
The InChIKey is KFSPQGUXIKCSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-14-2-5-21(26-14)15-3-4-18-16(7-9-25-20(18)10-15)11-23-19-12-22-8-6-17(19)13-24/h2-6,8,10,12-13,16,23H,7,9,11H2,1H3.
What are the key properties of 3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde?
3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde has a molecular weight of 364.47 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carbaldehyde is sourced from PubChem (CID 144656411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).