2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one

C22H17ClN4O2S — CID 53492048

IUPAC2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one
SMILESCOc1ccc2c(c1)C1(N=C(N)N(C)C1=O)c1cc(-c3cncc(Cl)c3)ccc1S2
InChIInChI=1S/C22H17ClN4O2S/c1-27-20(28)22(26-21(27)24)16-8-12(13-7-14(23)11-25-10-13)3-5-18(16)30-19-6-4-15(29-2)9-17(19)22/h3-11H,1-2H3,(H2,24,26)
InChIKeyVALZIWHCMQRUDA-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.91
Rot. Bonds2

About 2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one

2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one (PubChem CID 53492048) has the molecular formula C22H17ClN4O2S and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one.

Molecular Properties

Compound Name2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one
PubChem CID53492048
Molecular FormulaC22H17ClN4O2S
Molecular Weight436.92 g/mol
Exact Mass436.08
IUPAC Name2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one
SMILESCOc1ccc2c(c1)C1(N=C(N)N(C)C1=O)c1cc(-c3cncc(Cl)c3)ccc1S2
InChIInChI=1S/C22H17ClN4O2S/c1-27-20(28)22(26-21(27)24)16-8-12(13-7-14(23)11-25-10-13)3-5-18(16)30-19-6-4-15(29-2)9-17(19)22/h3-11H,1-2H3,(H2,24,26)
InChIKeyVALZIWHCMQRUDA-UHFFFAOYSA-N
XLogP3.91
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one
CID 53492050
2'-amino-7-(5-methoxy-3-pyridinyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one
CID 53492387
2-amino-2'-(5-methoxy-3-pyridinyl)-3-methyl-7'-(trifluoromethoxy)spiro[imidazole-5,9'-xanthene]-4-one
CID 53492524
(4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 67236442
2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one
CID 70134790
2-amino-2'-(3-chlorophenyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one
CID 53491838
2-amino-5-(4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
CID 141128111
2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[chromeno[2,3-c]pyridine-5,5'-imidazole]-4'-one
CID 53492389
2-amino-13'-methoxy-3,12'-dimethyl-5'-pyrimidin-5-ylspiro[imidazole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-4-one
CID 16725801
3-chloro-5-(3-methoxyphenyl)pyridine
CID 173285153
2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyrimidin-2-ylimidazol-4-one
CID 59388662
(2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2,3'-dimethyl-2-[(4-pyrimidin-5-ylphenyl)methyl]spiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one
CID 66683935

Frequently Asked Questions

What is the IUPAC name of 2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one?
The IUPAC name of 2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one (CID 53492048) is 2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one.
What is the SMILES notation for 2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one?
The canonical SMILES for 2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one is COc1ccc2c(c1)C1(N=C(N)N(C)C1=O)c1cc(-c3cncc(Cl)c3)ccc1S2.
What is the InChIKey of 2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one?
The InChIKey is VALZIWHCMQRUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S/c1-27-20(28)22(26-21(27)24)16-8-12(13-7-14(23)11-25-10-13)3-5-18(16)30-19-6-4-15(29-2)9-17(19)22/h3-11H,1-2H3,(H2,24,26).
What are the key properties of 2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one?
2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one has a molecular weight of 436.92 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2'-(5-chloro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one is sourced from PubChem (CID 53492048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).