1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide

C36H25Cl3N6O3S — CID 174618560

IUPAC1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCC1C=c2c(ccc3c2=CC(=O)c2ccccc2-3)C(C)C1=O.O=C(Cn1cnc2ncncc21)Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)cs1
InChIInChI=1S/C20H16O2.C16H9Cl3N6OS/c1-11-9-17-13(12(2)20(11)22)7-8-15-14-5-3-4-6-16(14)19(21)10-18(15)17;17-9-2-1-8(13(18)14(9)19)10-5-27-16(23-10)24-12(26)4-25-7-22-15-11(25)3-20-6-21-15/h3-12H,1-2H3;1-3,5-7H,4H2,(H,23,24,26)
InChIKeyCYWOOHAELJHZNG-UHFFFAOYSA-N
MW728.06 g/mol
LogP6.98
Rot. Bonds4

About 1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide

1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 174618560) has the molecular formula C36H25Cl3N6O3S and a molecular weight of 728.06 g/mol. Its IUPAC name is 1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID174618560
Molecular FormulaC36H25Cl3N6O3S
Molecular Weight728.06 g/mol
Exact Mass726.08
IUPAC Name1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCC1C=c2c(ccc3c2=CC(=O)c2ccccc2-3)C(C)C1=O.O=C(Cn1cnc2ncncc21)Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)cs1
InChIInChI=1S/C20H16O2.C16H9Cl3N6OS/c1-11-9-17-13(12(2)20(11)22)7-8-15-14-5-3-4-6-16(14)19(21)10-18(15)17;17-9-2-1-8(13(18)14(9)19)10-5-27-16(23-10)24-12(26)4-25-7-22-15-11(25)3-20-6-21-15/h3-12H,1-2H3;1-3,5-7H,4H2,(H,23,24,26)
InChIKeyCYWOOHAELJHZNG-UHFFFAOYSA-N
XLogP6.98
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.06
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide (CID 174618560) is 1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide is CC1C=c2c(ccc3c2=CC(=O)c2ccccc2-3)C(C)C1=O.O=C(Cn1cnc2ncncc21)Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)cs1.
What is the InChIKey of 1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is CYWOOHAELJHZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2.C16H9Cl3N6OS/c1-11-9-17-13(12(2)20(11)22)7-8-15-14-5-3-4-6-16(14)19(21)10-18(15)17;17-9-2-1-8(13(18)14(9)19)10-5-27-16(23-10)24-12(26)4-25-7-22-15-11(25)3-20-6-21-15/h3-12H,1-2H3;1-3,5-7H,4H2,(H,23,24,26).
What are the key properties of 1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide?
1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 728.06 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1,3-dihydrochrysene-2,6-dione;2-purin-7-yl-N-[4-(2,3,4-trichlorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 174618560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).