6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one

C22H20Cl2N4O2S — CID 58217721

IUPAC6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
SMILESCc1cn(-c2ccc(Cc3cc(Cl)nn([C@@H](CO)c4ccc(Cl)s4)c3=O)cc2C)cn1
InChIInChI=1S/C22H20Cl2N4O2S/c1-13-7-15(3-4-17(13)27-10-14(2)25-12-27)8-16-9-20(23)26-28(22(16)30)18(11-29)19-5-6-21(24)31-19/h3-7,9-10,12,18,29H,8,11H2,1-2H3/t18-/m0/s1
InChIKeySGGHHHOFIQDNOI-SFHVURJKSA-N
MW475.40 g/mol
LogP4.59
Rot. Bonds6

About 6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one

6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one (PubChem CID 58217721) has the molecular formula C22H20Cl2N4O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is 6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
PubChem CID58217721
Molecular FormulaC22H20Cl2N4O2S
Molecular Weight475.40 g/mol
Exact Mass474.07
IUPAC Name6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
SMILESCc1cn(-c2ccc(Cc3cc(Cl)nn([C@@H](CO)c4ccc(Cl)s4)c3=O)cc2C)cn1
InChIInChI=1S/C22H20Cl2N4O2S/c1-13-7-15(3-4-17(13)27-10-14(2)25-12-27)8-16-9-20(23)26-28(22(16)30)18(11-29)19-5-6-21(24)31-19/h3-7,9-10,12,18,29H,8,11H2,1-2H3/t18-/m0/s1
InChIKeySGGHHHOFIQDNOI-SFHVURJKSA-N
XLogP4.59
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
CID 58217935
5-chloro-1-[(1R)-1-(2-fluoro-4-methylphenyl)-2-hydroxyethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 160678101
5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 160674655
1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile
CID 58218023
2-[1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
CID 58218038
1-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70270424
1-(3,4-dichlorophenyl)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone
CID 148842493
methyl 5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(4-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate
CID 159516626
methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 58217862
5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one
CID 159585879
N-cyclobutyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(4-methylphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 159516627
6-chloro-2-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70271476

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one (CID 58217721) is 6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one is Cc1cn(-c2ccc(Cc3cc(Cl)nn([C@@H](CO)c4ccc(Cl)s4)c3=O)cc2C)cn1.
What is the InChIKey of 6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one?
The InChIKey is SGGHHHOFIQDNOI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2S/c1-13-7-15(3-4-17(13)27-10-14(2)25-12-27)8-16-9-20(23)26-28(22(16)30)18(11-29)19-5-6-21(24)31-19/h3-7,9-10,12,18,29H,8,11H2,1-2H3/t18-/m0/s1.
What are the key properties of 6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one?
6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one has a molecular weight of 475.40 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 58217721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).