8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one

C21H23ClN2O2S — CID 170339360

IUPAC8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
SMILESCCSc1oc2c(C(C)Nc3ccc(Cl)nc3C)cc(C)cc2c(=O)c1C
InChIInChI=1S/C21H23ClN2O2S/c1-6-27-21-12(3)19(25)16-10-11(2)9-15(20(16)26-21)13(4)23-17-7-8-18(22)24-14(17)5/h7-10,13,23H,6H2,1-5H3
InChIKeyVRKBIHKHGOEXHX-UHFFFAOYSA-N
MW402.95 g/mol
LogP6.05
Rot. Bonds5

About 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one

8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one (PubChem CID 170339360) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one.

Molecular Properties

Compound Name8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
PubChem CID170339360
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
SMILESCCSc1oc2c(C(C)Nc3ccc(Cl)nc3C)cc(C)cc2c(=O)c1C
InChIInChI=1S/C21H23ClN2O2S/c1-6-27-21-12(3)19(25)16-10-11(2)9-15(20(16)26-21)13(4)23-17-7-8-18(22)24-14(17)5/h7-10,13,23H,6H2,1-5H3
InChIKeyVRKBIHKHGOEXHX-UHFFFAOYSA-N
XLogP6.05
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-3,6-dimethyl-8-[(1R)-1-[(2-methyl-3-pyridinyl)amino]ethyl]chromen-4-one
CID 169269289
8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
CID 170339451
5-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-1H-pyridin-2-one
CID 169269679
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one
CID 169269929
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-(1-methylpyrazolo[5,4-b]pyridin-6-yl)chromen-4-one
CID 169270082
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-ethynylphenyl)-3,6-dimethylchromen-4-one
CID 174170919
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(1H-indol-6-yl)-3,6-dimethylchromen-4-one
CID 169269351
3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile
CID 169269488
2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethylchromen-4-one
CID 169268693
5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile
CID 169269487
(Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride
CID 169269065

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one?
The IUPAC name of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one (CID 170339360) is 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one.
What is the SMILES notation for 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one?
The canonical SMILES for 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one is CCSc1oc2c(C(C)Nc3ccc(Cl)nc3C)cc(C)cc2c(=O)c1C.
What is the InChIKey of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one?
The InChIKey is VRKBIHKHGOEXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-6-27-21-12(3)19(25)16-10-11(2)9-15(20(16)26-21)13(4)23-17-7-8-18(22)24-14(17)5/h7-10,13,23H,6H2,1-5H3.
What are the key properties of 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one?
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one has a molecular weight of 402.95 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one is sourced from PubChem (CID 170339360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).