6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H25N5O2S — CID 3779143

IUPAC6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cn(CCOc3ccc(C)c(C)c3)c3ccccc23)C(=O)N=C2SC(CC)=NN21
InChIInChI=1S/C26H25N5O2S/c1-4-23-29-31-24(27)21(25(32)28-26(31)34-23)14-18-15-30(22-8-6-5-7-20(18)22)11-12-33-19-10-9-16(2)17(3)13-19/h5-10,13-15,27H,4,11-12H2,1-3H3/b21-14?,27-24-
InChIKeyDUBKKVQJUXFYQV-FNDJROKJSA-N
MW471.59 g/mol
LogP5.37
Rot. Bonds6

About 6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3779143) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3779143
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cn(CCOc3ccc(C)c(C)c3)c3ccccc23)C(=O)N=C2SC(CC)=NN21
InChIInChI=1S/C26H25N5O2S/c1-4-23-29-31-24(27)21(25(32)28-26(31)34-23)14-18-15-30(22-8-6-5-7-20(18)22)11-12-33-19-10-9-16(2)17(3)13-19/h5-10,13-15,27H,4,11-12H2,1-3H3/b21-14?,27-24-
InChIKeyDUBKKVQJUXFYQV-FNDJROKJSA-N
XLogP5.37
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3401238
(6E)-6-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6037298
(6E)-6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6392124
6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4977307
(6Z)-2-(2-chlorophenyl)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727810
(6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6538691
(6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46498983
5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3822741
5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4917887
6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007131
(6E)-2-(2-chlorophenyl)-5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56691592
5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1345836

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3779143) is 6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(CCOc3ccc(C)c(C)c3)c3ccccc23)C(=O)N=C2SC(CC)=NN21.
What is the InChIKey of 6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is DUBKKVQJUXFYQV-FNDJROKJSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-4-23-29-31-24(27)21(25(32)28-26(31)34-23)14-18-15-30(22-8-6-5-7-20(18)22)11-12-33-19-10-9-16(2)17(3)13-19/h5-10,13-15,27H,4,11-12H2,1-3H3/b21-14?,27-24-.
What are the key properties of 6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 471.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3779143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).