8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

C26H26N4O4S — CID 53074483

IUPAC8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCOc1ccc(CCn2c(=O)c3sccc3n3c(=O)n(Cc4cc(C)ccc4C)nc23)cc1OC
InChIInChI=1S/C26H26N4O4S/c1-16-5-6-17(2)19(13-16)15-29-26(32)30-20-10-12-35-23(20)24(31)28(25(30)27-29)11-9-18-7-8-21(33-3)22(14-18)34-4/h5-8,10,12-14H,9,11,15H2,1-4H3
InChIKeyTVUURCFMYLRAPF-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.80
Rot. Bonds7

About 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (PubChem CID 53074483) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
PubChem CID53074483
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCOc1ccc(CCn2c(=O)c3sccc3n3c(=O)n(Cc4cc(C)ccc4C)nc23)cc1OC
InChIInChI=1S/C26H26N4O4S/c1-16-5-6-17(2)19(13-16)15-29-26(32)30-20-10-12-35-23(20)24(31)28(25(30)27-29)11-9-18-7-8-21(33-3)22(14-18)34-4/h5-8,10,12-14H,9,11,15H2,1-4H3
InChIKeyTVUURCFMYLRAPF-UHFFFAOYSA-N
XLogP3.80
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione with MolForge

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Related Compounds

8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074481
11-[(2-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074520
11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074687
11-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-8-(2-phenylethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074665
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 22428193
8-[(2-methoxyphenyl)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074501
11-[(2-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074344
11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074545
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2,5-dimethylphenyl)acetamide
CID 53199416
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 16801024
1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione
CID 6486275
2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 95113639

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (CID 53074483) is 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.
What is the SMILES notation for 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The canonical SMILES for 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is COc1ccc(CCn2c(=O)c3sccc3n3c(=O)n(Cc4cc(C)ccc4C)nc23)cc1OC.
What is the InChIKey of 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The InChIKey is TVUURCFMYLRAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-16-5-6-17(2)19(13-16)15-29-26(32)30-20-10-12-35-23(20)24(31)28(25(30)27-29)11-9-18-7-8-21(33-3)22(14-18)34-4/h5-8,10,12-14H,9,11,15H2,1-4H3.
What are the key properties of 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione has a molecular weight of 490.59 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(2,5-dimethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is sourced from PubChem (CID 53074483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).