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

C20H21ClN2O2S — CID 170339451

IUPAC8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
SMILESCCSc1oc2c(C(C)Nc3cccnc3Cl)cc(C)cc2c(=O)c1C
InChIInChI=1S/C20H21ClN2O2S/c1-5-26-20-12(3)17(24)15-10-11(2)9-14(18(15)25-20)13(4)23-16-7-6-8-22-19(16)21/h6-10,13,23H,5H2,1-4H3
InChIKeyKUGILOKHSPSBDR-UHFFFAOYSA-N
MW388.92 g/mol
LogP5.74
Rot. Bonds5

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

8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one (PubChem CID 170339451) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one.

Molecular Properties

Compound Name8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
PubChem CID170339451
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
SMILESCCSc1oc2c(C(C)Nc3cccnc3Cl)cc(C)cc2c(=O)c1C
InChIInChI=1S/C20H21ClN2O2S/c1-5-26-20-12(3)17(24)15-10-11(2)9-14(18(15)25-20)13(4)23-16-7-6-8-22-19(16)21/h6-10,13,23H,5H2,1-4H3
InChIKeyKUGILOKHSPSBDR-UHFFFAOYSA-N
XLogP5.74
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylsulfanyl-3,6-dimethyl-8-[(1R)-1-[(2-methyl-3-pyridinyl)amino]ethyl]chromen-4-one
CID 169269289
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one
CID 170339360
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
3,6-dimethyl-2-phenyl-8-[(1R)-1-[[2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 170415799
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
6-chloro-3-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carbonitrile
CID 169270632
8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174209844

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one?
The IUPAC name of 8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one (CID 170339451) is 8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one.
What is the SMILES notation for 8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one?
The canonical SMILES for 8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one is CCSc1oc2c(C(C)Nc3cccnc3Cl)cc(C)cc2c(=O)c1C.
What is the InChIKey of 8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one?
The InChIKey is KUGILOKHSPSBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-5-26-20-12(3)17(24)15-10-11(2)9-14(18(15)25-20)13(4)23-16-7-6-8-22-19(16)21/h6-10,13,23H,5H2,1-4H3.
What are the key properties of 8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one?
8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one has a molecular weight of 388.92 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(2-chloro-3-pyridinyl)amino]ethyl]-2-ethylsulfanyl-3,6-dimethylchromen-4-one is sourced from PubChem (CID 170339451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).