N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide

C28H29N3O5S — CID 22429243

IUPACN-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c3c(sc21)CCC3
InChIInChI=1S/C28H29N3O5S/c1-4-29(16-18-9-6-5-7-10-18)24(32)17-30-27-25(20-11-8-12-23(20)37-27)26(33)31(28(30)34)21-14-13-19(35-2)15-22(21)36-3/h5-7,9-10,13-15H,4,8,11-12,16-17H2,1-3H3
InChIKeyBEUKLDJJAKVOSF-UHFFFAOYSA-N
MW519.62 g/mol
LogP3.77
Rot. Bonds8

About N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide

N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide (PubChem CID 22429243) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide
PubChem CID22429243
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC NameN-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c3c(sc21)CCC3
InChIInChI=1S/C28H29N3O5S/c1-4-29(16-18-9-6-5-7-10-18)24(32)17-30-27-25(20-11-8-12-23(20)37-27)26(33)31(28(30)34)21-14-13-19(35-2)15-22(21)36-3/h5-7,9-10,13-15H,4,8,11-12,16-17H2,1-3H3
InChIKeyBEUKLDJJAKVOSF-UHFFFAOYSA-N
XLogP3.77
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22423602
methyl 2-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22423616
2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 15992948
2-[4-(4-chlorophenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]-N,N-diethylacetamide
CID 15989231
3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5067847
N-benzyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-ethylacetamide
CID 15989009
1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829442
N-cyclohexyl-2-[11-(4-ethylphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-methylacetamide
CID 6621531
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829643
benzyl 2-(11-benzyl-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)acetate
CID 22429228
N-benzyl-3-(2,4-dimethoxyanilino)-N-ethylpropanamide
CID 109022967
9-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 6619259

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide (CID 22429243) is N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c3c(sc21)CCC3.
What is the InChIKey of N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide?
The InChIKey is BEUKLDJJAKVOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-4-29(16-18-9-6-5-7-10-18)24(32)17-30-27-25(20-11-8-12-23(20)37-27)26(33)31(28(30)34)21-14-13-19(35-2)15-22(21)36-3/h5-7,9-10,13-15H,4,8,11-12,16-17H2,1-3H3.
What are the key properties of N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide?
N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide has a molecular weight of 519.62 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide is sourced from PubChem (CID 22429243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).