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

C32H29N5O3S — CID 98472324

IUPAC(6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2c(C)n(CCOc3ccc(C)cc3C)c3ccccc23)/C(=O)N=C2SC(COc3ccccc3)=NN2/1
InChIInChI=1S/C32H29N5O3S/c1-20-13-14-28(21(2)17-20)39-16-15-36-22(3)25(24-11-7-8-12-27(24)36)18-26-30(33)37-32(34-31(26)38)41-29(35-37)19-40-23-9-5-4-6-10-23/h4-14,17-18,33H,15-16,19H2,1-3H3/b26-18+,33-30-
InChIKeyMIEDHKAJMBHMAG-QECCIRCESA-N
MW563.68 g/mol
LogP6.34
Rot. Bonds8

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

(6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 98472324) has the molecular formula C32H29N5O3S and a molecular weight of 563.68 g/mol. Its IUPAC name is (6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID98472324
Molecular FormulaC32H29N5O3S
Molecular Weight563.68 g/mol
Exact Mass563.20
IUPAC Name(6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2c(C)n(CCOc3ccc(C)cc3C)c3ccccc23)/C(=O)N=C2SC(COc3ccccc3)=NN2/1
InChIInChI=1S/C32H29N5O3S/c1-20-13-14-28(21(2)17-20)39-16-15-36-22(3)25(24-11-7-8-12-27(24)36)18-26-30(33)37-32(34-31(26)38)41-29(35-37)19-40-23-9-5-4-6-10-23/h4-14,17-18,33H,15-16,19H2,1-3H3/b26-18+,33-30-
InChIKeyMIEDHKAJMBHMAG-QECCIRCESA-N
XLogP6.34
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze (6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-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

6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4565180
(6Z)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6151437
5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4527104
(6Z)-5-imino-6-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727168
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
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
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499110
6-[[1-[2-(2,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3824527
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)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 98235955
6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3801397
(6Z)-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6185846

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 98472324) is (6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2c(C)n(CCOc3ccc(C)cc3C)c3ccccc23)/C(=O)N=C2SC(COc3ccccc3)=NN2/1.
What is the InChIKey of (6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is MIEDHKAJMBHMAG-QECCIRCESA-N. The full InChI is InChI=1S/C32H29N5O3S/c1-20-13-14-28(21(2)17-20)39-16-15-36-22(3)25(24-11-7-8-12-27(24)36)18-26-30(33)37-32(34-31(26)38)41-29(35-37)19-40-23-9-5-4-6-10-23/h4-14,17-18,33H,15-16,19H2,1-3H3/b26-18+,33-30-.
What are the key properties of (6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 563.68 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 98472324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).