2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C24H28N4O4S — CID 20884573

IUPAC2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCCc1cc2c(cc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)nc(CC)n32)s1
InChIInChI=1S/C24H28N4O4S/c1-5-16-12-17-21(33-16)13-18-24(30)27(26-22(6-2)28(17)18)14-23(29)25-10-9-15-7-8-19(31-3)20(11-15)32-4/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H,25,29)
InChIKeyWNFDJHNRLURVTH-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.21
Rot. Bonds9

About 2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 20884573) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID20884573
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCCc1cc2c(cc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)nc(CC)n32)s1
InChIInChI=1S/C24H28N4O4S/c1-5-16-12-17-21(33-16)13-18-24(30)27(26-22(6-2)28(17)18)14-23(29)25-10-9-15-7-8-19(31-3)20(11-15)32-4/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H,25,29)
InChIKeyWNFDJHNRLURVTH-UHFFFAOYSA-N
XLogP3.21
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethyl-9-methoxy-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20884847
N-butan-2-yl-2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 53298229
N-cycloheptyl-2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884572
2-(4-ethyl-9-methoxy-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-propylacetamide
CID 20884826
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 3408500
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365750
2-(4-ethyl-9-methoxy-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide
CID 20884837
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9368902
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 52905386
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906172
2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-methylbutyl)acetamide
CID 20884310

Frequently Asked Questions

What is the IUPAC name of 2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 20884573) is 2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is CCc1cc2c(cc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)nc(CC)n32)s1.
What is the InChIKey of 2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is WNFDJHNRLURVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-5-16-12-17-21(33-16)13-18-24(30)27(26-22(6-2)28(17)18)14-23(29)25-10-9-15-7-8-19(31-3)20(11-15)32-4/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H,25,29).
What are the key properties of 2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 468.58 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 20884573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).