11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

C23H21N3O3S — CID 6619372

IUPAC11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccnc3)c2=O)CCC4)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-29-17-10-8-16(9-11-17)26-21(27)20-18-6-3-7-19(18)30-22(20)25(23(26)28)14-15-5-4-12-24-13-15/h4-5,8-13H,2-3,6-7,14H2,1H3
InChIKeyULGWIQKZDPVQJX-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.54
Rot. Bonds5

About 11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (PubChem CID 6619372) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.

Molecular Properties

Compound Name11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
PubChem CID6619372
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccnc3)c2=O)CCC4)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-29-17-10-8-16(9-11-17)26-21(27)20-18-6-3-7-19(18)30-22(20)25(23(26)28)14-15-5-4-12-24-13-15/h4-5,8-13H,2-3,6-7,14H2,1H3
InChIKeyULGWIQKZDPVQJX-UHFFFAOYSA-N
XLogP3.54
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione with MolForge

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Related Compounds

1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829442
3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 15988101
3-(4-ethylphenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22429206
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 2134893
4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 2134252
11-(3,4-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 22423545
3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 22428388
1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22423602
11-(4-ethoxyphenyl)-10-(2-phenoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5158533
2-(3-benzyl-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22423491
9-[2-(4-bromophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15989163
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858

Frequently Asked Questions

What is the IUPAC name of 11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The IUPAC name of 11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (CID 6619372) is 11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.
What is the SMILES notation for 11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The canonical SMILES for 11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is CCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccnc3)c2=O)CCC4)cc1.
What is the InChIKey of 11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The InChIKey is ULGWIQKZDPVQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-29-17-10-8-16(9-11-17)26-21(27)20-18-6-3-7-19(18)30-22(20)25(23(26)28)14-15-5-4-12-24-13-15/h4-5,8-13H,2-3,6-7,14H2,1H3.
What are the key properties of 11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione has a molecular weight of 419.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is sourced from PubChem (CID 6619372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).