3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C21H17N3O3S — CID 155314072

IUPAC3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESN#Cc1cc(-c2ccc3c(c2)OCCC3CNc2cnccc2C(=O)O)cs1
InChIInChI=1S/C21H17N3O3S/c22-9-16-7-15(12-28-16)13-1-2-17-14(4-6-27-20(17)8-13)10-24-19-11-23-5-3-18(19)21(25)26/h1-3,5,7-8,11-12,14,24H,4,6,10H2,(H,25,26)
InChIKeyCHSXJKQFYWZHKO-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.36
Rot. Bonds5

About 3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 155314072) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID155314072
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESN#Cc1cc(-c2ccc3c(c2)OCCC3CNc2cnccc2C(=O)O)cs1
InChIInChI=1S/C21H17N3O3S/c22-9-16-7-15(12-28-16)13-1-2-17-14(4-6-27-20(17)8-13)10-24-19-11-23-5-3-18(19)21(25)26/h1-3,5,7-8,11-12,14,24H,4,6,10H2,(H,25,26)
InChIKeyCHSXJKQFYWZHKO-UHFFFAOYSA-N
XLogP4.36
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid with MolForge

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Related Compounds

3-[[(4S)-7-[5-(trifluoromethyl)thiophen-3-yl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118612481
3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 77105139
3-[[7-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606488
3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606527
methyl 3-[[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 155313811
3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118597772
3-[[(4R)-7-(4-ethenyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598231
3-[[(4R)-7-(3-ethynyl-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 163514272
3-[[(4R)-7-[4-(trifluoromethoxy)anilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 155315129
3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 155364443
3-[[(4R)-7-(4-fluoro-3-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118598002
3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 157425001

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 155314072) is 3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is N#Cc1cc(-c2ccc3c(c2)OCCC3CNc2cnccc2C(=O)O)cs1.
What is the InChIKey of 3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is CHSXJKQFYWZHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c22-9-16-7-15(12-28-16)13-1-2-17-14(4-6-27-20(17)8-13)10-24-19-11-23-5-3-18(19)21(25)26/h1-3,5,7-8,11-12,14,24H,4,6,10H2,(H,25,26).
What are the key properties of 3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(5-cyanothiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 155314072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).