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

C25H22N2O4S — CID 22429228

IUPACbenzyl 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
SMILESO=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CCC3)OCc1ccccc1
InChIInChI=1S/C25H22N2O4S/c28-21(31-16-18-10-5-2-6-11-18)15-27-24-22(19-12-7-13-20(19)32-24)23(29)26(25(27)30)14-17-8-3-1-4-9-17/h1-6,8-11H,7,12-16H2
InChIKeyIIQFLYXDXXILDV-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.51
Rot. Bonds6

About 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

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 (PubChem CID 22429228) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID22429228
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Namebenzyl 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
SMILESO=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CCC3)OCc1ccccc1
InChIInChI=1S/C25H22N2O4S/c28-21(31-16-18-10-5-2-6-11-18)15-27-24-22(19-12-7-13-20(19)32-24)23(29)26(25(27)30)14-17-8-3-1-4-9-17/h1-6,8-11H,7,12-16H2
InChIKeyIIQFLYXDXXILDV-UHFFFAOYSA-N
XLogP3.51
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829702
4-benzyl-6-(2-pyrrolidin-1-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 2028127
1,3-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368
N-(2-chlorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829376
2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829519
ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate
CID 39341335
2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 6621623
ethyl 4-benzyl-6-[(2-methylphenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 15944875
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829379
1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829442
3-(2-methoxyethyl)-1-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CCC3)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is IIQFLYXDXXILDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c28-21(31-16-18-10-5-2-6-11-18)15-27-24-22(19-12-7-13-20(19)32-24)23(29)26(25(27)30)14-17-8-3-1-4-9-17/h1-6,8-11H,7,12-16H2.
What are the key properties of 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?
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 has a molecular weight of 446.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22429228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).