6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile

C20H18ClN3O2S — CID 169268989

IUPAC6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile
SMILESCCSc1cc(=O)c2cc(C)cc(C(C)Nc3ccc(Cl)nc3C#N)c2o1
InChIInChI=1S/C20H18ClN3O2S/c1-4-27-19-9-17(25)14-8-11(2)7-13(20(14)26-19)12(3)23-15-5-6-18(21)24-16(15)10-22/h5-9,12,23H,4H2,1-3H3
InChIKeyCGCJXFNOAQPELB-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.31
Rot. Bonds5

About 6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile

6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile (PubChem CID 169268989) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile
PubChem CID169268989
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile
SMILESCCSc1cc(=O)c2cc(C)cc(C(C)Nc3ccc(Cl)nc3C#N)c2o1
InChIInChI=1S/C20H18ClN3O2S/c1-4-27-19-9-17(25)14-8-11(2)7-13(20(14)26-19)12(3)23-15-5-6-18(21)24-16(15)10-22/h5-9,12,23H,4H2,1-3H3
InChIKeyCGCJXFNOAQPELB-UHFFFAOYSA-N
XLogP5.31
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carbonitrile
CID 169270632
2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid
CID 170694703
2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]-6-fluorobenzoic acid
CID 166146858
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
CID 170339360
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile
CID 170339351
6-chloro-3-[[(1R)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 166111289
6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile
CID 170422038
3-[1-[2-[(E)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carbonitrile
CID 169269506
3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile
CID 169269488
8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
CID 170339451
6-chloro-3-[[(1R)-1-[2-(2-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 170422404
6-chloro-3-[1-[2-(3-fluoro-4-methylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174163918

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile?
The IUPAC name of 6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile (CID 169268989) is 6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile?
The canonical SMILES for 6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile is CCSc1cc(=O)c2cc(C)cc(C(C)Nc3ccc(Cl)nc3C#N)c2o1.
What is the InChIKey of 6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile?
The InChIKey is CGCJXFNOAQPELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-4-27-19-9-17(25)14-8-11(2)7-13(20(14)26-19)12(3)23-15-5-6-18(21)24-16(15)10-22/h5-9,12,23H,4H2,1-3H3.
What are the key properties of 6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile?
6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile has a molecular weight of 399.90 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 169268989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).