2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C26H21ClN4O2S2 — CID 4532158

IUPAC2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(sc4nc(C)cc(C)c43)c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21ClN4O2S2/c1-14-4-8-18(9-5-14)29-20(32)13-34-26-30-22-21-15(2)12-16(3)28-24(21)35-23(22)25(33)31(26)19-10-6-17(27)7-11-19/h4-12H,13H2,1-3H3,(H,29,32)
InChIKeyDCAHZTKDAOSMAC-UHFFFAOYSA-N
MW521.07 g/mol
LogP6.30
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 4532158) has the molecular formula C26H21ClN4O2S2 and a molecular weight of 521.07 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID4532158
Molecular FormulaC26H21ClN4O2S2
Molecular Weight521.07 g/mol
Exact Mass520.08
IUPAC Name2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(sc4nc(C)cc(C)c43)c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21ClN4O2S2/c1-14-4-8-18(9-5-14)29-20(32)13-34-26-30-22-21-15(2)12-16(3)28-24(21)35-23(22)25(33)31(26)19-10-6-17(27)7-11-19/h4-12H,13H2,1-3H3,(H,29,32)
InChIKeyDCAHZTKDAOSMAC-UHFFFAOYSA-N
XLogP6.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.07
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 989840
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 2191923
N-(4-chlorophenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4656952
N-(3,4-dimethylphenyl)-2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118762
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126124856
N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118764
N-(3,4-dimethylphenyl)-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 3481568
4-[[2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3512341
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 126121671
N-(4-cyanophenyl)-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 112780688

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 4532158) is 2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3c(sc4nc(C)cc(C)c43)c(=O)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is DCAHZTKDAOSMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2S2/c1-14-4-8-18(9-5-14)29-20(32)13-34-26-30-22-21-15(2)12-16(3)28-24(21)35-23(22)25(33)31(26)19-10-6-17(27)7-11-19/h4-12H,13H2,1-3H3,(H,29,32).
What are the key properties of 2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 521.07 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4532158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).