methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate

C22H23N3O4S — CID 27378169

IUPACmethyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate
SMILESCOC(=O)c1c2c(nc3c1c(-c1ccc(C)cc1)nn3[C@H]1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C22H23N3O4S/c1-13-6-8-14(9-7-13)20-19-18(22(26)29-2)16-4-3-5-17(16)23-21(19)25(24-20)15-10-11-30(27,28)12-15/h6-9,15H,3-5,10-12H2,1-2H3/t15-/m0/s1
InChIKeyYLVUYXWGVIRYHJ-HNNXBMFYSA-N
MW425.51 g/mol
LogP3.04
Rot. Bonds3

About methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate

methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate (PubChem CID 27378169) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate
PubChem CID27378169
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namemethyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate
SMILESCOC(=O)c1c2c(nc3c1c(-c1ccc(C)cc1)nn3[C@H]1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C22H23N3O4S/c1-13-6-8-14(9-7-13)20-19-18(22(26)29-2)16-4-3-5-17(16)23-21(19)25(24-20)15-10-11-30(27,28)12-15/h6-9,15H,3-5,10-12H2,1-2H3/t15-/m0/s1
InChIKeyYLVUYXWGVIRYHJ-HNNXBMFYSA-N
XLogP3.04
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate with MolForge

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Related Compounds

methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378171
methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378117
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-(4-methylphenyl)-N-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27509219
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl]methanone
CID 51859174
N-cyclopentyl-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111445
N-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461637
6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 41208401
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2483538
6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxy-5-methylphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 41096296
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067473
methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate
CID 17015943
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111376

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate?
The IUPAC name of methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate (CID 27378169) is methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate.
What is the SMILES notation for methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate?
The canonical SMILES for methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate is COC(=O)c1c2c(nc3c1c(-c1ccc(C)cc1)nn3[C@H]1CCS(=O)(=O)C1)CCC2.
What is the InChIKey of methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate?
The InChIKey is YLVUYXWGVIRYHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-13-6-8-14(9-7-13)20-19-18(22(26)29-2)16-4-3-5-17(16)23-21(19)25(24-20)15-10-11-30(27,28)12-15/h6-9,15H,3-5,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate?
methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate is sourced from PubChem (CID 27378169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).