2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

C28H28N4O6S2 — CID 46506631

IUPAC2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc3sc4c(c3c2=O)CCN(C(C)=O)C4)c1
InChIInChI=1S/C28H28N4O6S2/c1-16(33)31-11-10-20-23(14-31)40-26-25(20)27(35)32(18-6-5-7-19(13-18)36-2)28(30-26)39-15-24(34)29-17-8-9-21(37-3)22(12-17)38-4/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,29,34)
InChIKeyLFDGXOPDGOXQFX-UHFFFAOYSA-N
MW580.69 g/mol
LogP4.11
Rot. Bonds8

About 2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 46506631) has the molecular formula C28H28N4O6S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID46506631
Molecular FormulaC28H28N4O6S2
Molecular Weight580.69 g/mol
Exact Mass580.15
IUPAC Name2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc3sc4c(c3c2=O)CCN(C(C)=O)C4)c1
InChIInChI=1S/C28H28N4O6S2/c1-16(33)31-11-10-20-23(14-31)40-26-25(20)27(35)32(18-6-5-7-19(13-18)36-2)28(30-26)39-15-24(34)29-17-8-9-21(37-3)22(12-17)38-4/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,29,34)
InChIKeyLFDGXOPDGOXQFX-UHFFFAOYSA-N
XLogP4.11
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide with MolForge

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Related Compounds

2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 50799928
2-[(11-acetyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46506650
2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 18849358
N-(3-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 986161
2-[11-acetyl-4-(3-chlorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 16956158
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 18849463
2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18849440
2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 50799706
2-[[11-acetyl-4-(2-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 50799679
N-cyclopentyl-2-[[11-(3-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 29154695
N-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 2383356

Frequently Asked Questions

What is the IUPAC name of 2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 46506631) is 2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1cccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc3sc4c(c3c2=O)CCN(C(C)=O)C4)c1.
What is the InChIKey of 2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is LFDGXOPDGOXQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6S2/c1-16(33)31-11-10-20-23(14-31)40-26-25(20)27(35)32(18-6-5-7-19(13-18)36-2)28(30-26)39-15-24(34)29-17-8-9-21(37-3)22(12-17)38-4/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,29,34).
What are the key properties of 2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 580.69 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 46506631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).