2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile

C21H16N4O3S — CID 3239751

IUPAC2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile
SMILESCC(C)c1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N
InChIInChI=1S/C21H16N4O3S/c1-11(2)18-14(8-22)19(24)25-20(15(18)9-23)29-10-16(26)13-7-12-5-3-4-6-17(12)28-21(13)27/h3-7,11H,10H2,1-2H3,(H2,24,25)
InChIKeyHHCAFATZJAYVMW-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.61
Rot. Bonds5

About 2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile

2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile (PubChem CID 3239751) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile
PubChem CID3239751
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile
SMILESCC(C)c1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N
InChIInChI=1S/C21H16N4O3S/c1-11(2)18-14(8-22)19(24)25-20(15(18)9-23)29-10-16(26)13-7-12-5-3-4-6-17(12)28-21(13)27/h3-7,11H,10H2,1-2H3,(H2,24,25)
InChIKeyHHCAFATZJAYVMW-UHFFFAOYSA-N
XLogP3.61
TPSA133.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

2-[[6-Amino-3,5-dicyano-4-[4-(2-methylpropoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 143294251
2-[6-Amino-4-(4-butoxyphenyl)-3,5-dicyanopyridin-2-yl]sulfanylacetamide
CID 658006
Ethyl 2-[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanylacetate
CID 659270
Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate
CID 659299
Butyl 2-[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)pyridin-2-yl]sulfanylacetate
CID 659844
Ethyl {[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)pyridin-2-yl]thio}acetate
CID 3241330
2-Amino-6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 25533089
Methyl 3-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]benzoate
CID 145965011
2-[[6-Amino-3,5-dicyano-4-[4-(2-methylprop-2-enoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 145970314
2-[[6-Amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 145975919
2-amino-4-(4-hydroxyphenyl)-6-((2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl)thio)pyridine-3,5-dicarbonitrile
CID 1879039
2-Amino-6-[2-(6,8-dibromo-2-oxo-chromen-3-yl)-2-oxo-ethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile
CID 3130931

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile (CID 3239751) is 2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile is CC(C)c1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N.
What is the InChIKey of 2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile?
The InChIKey is HHCAFATZJAYVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-11(2)18-14(8-22)19(24)25-20(15(18)9-23)29-10-16(26)13-7-12-5-3-4-6-17(12)28-21(13)27/h3-7,11H,10H2,1-2H3,(H2,24,25).
What are the key properties of 2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile?
2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile has a molecular weight of 404.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-4-propan-2-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 3239751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).