N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide

C20H18ClN3O2S — CID 42921903

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NC1CCSc2ccc(Cl)cc21)C1=NN(c2ccccc2)C(=O)CC1
InChIInChI=1S/C20H18ClN3O2S/c21-13-6-8-18-15(12-13)16(10-11-27-18)22-20(26)17-7-9-19(25)24(23-17)14-4-2-1-3-5-14/h1-6,8,12,16H,7,9-11H2,(H,22,26)
InChIKeyLCKPFPXYBWYFSZ-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.18
Rot. Bonds3

About N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide (PubChem CID 42921903) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
PubChem CID42921903
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NC1CCSc2ccc(Cl)cc21)C1=NN(c2ccccc2)C(=O)CC1
InChIInChI=1S/C20H18ClN3O2S/c21-13-6-8-18-15(12-13)16(10-11-27-18)22-20(26)17-7-9-19(25)24(23-17)14-4-2-1-3-5-14/h1-6,8,12,16H,7,9-11H2,(H,22,26)
InChIKeyLCKPFPXYBWYFSZ-UHFFFAOYSA-N
XLogP4.18
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 41252977
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylimidazole-4-carboxamide
CID 18120455
1-(4-chlorophenyl)-N-cyclopentyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 941577
N-(2,4-dichlorophenyl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 4268456
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-4-carboxamide
CID 17479306
N-(oxan-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 71939366
4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 60697768
2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 46656545
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 31692872
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 43034323
N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 146095742
5-bromo-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pyridine-3-carboxamide
CID 25400960

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide (CID 42921903) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide is O=C(NC1CCSc2ccc(Cl)cc21)C1=NN(c2ccccc2)C(=O)CC1.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is LCKPFPXYBWYFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-13-6-8-18-15(12-13)16(10-11-27-18)22-20(26)17-7-9-19(25)24(23-17)14-4-2-1-3-5-14/h1-6,8,12,16H,7,9-11H2,(H,22,26).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 42921903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).