methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate

C21H24N4O2S — CID 58256577

IUPACmethyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate
SMILESCCCn1nc(-c2ccc(C)nc2)c2c1-c1sc(CC(=O)OC)nc1CCC2
InChIInChI=1S/C21H24N4O2S/c1-4-10-25-20-15(19(24-25)14-9-8-13(2)22-12-14)6-5-7-16-21(20)28-17(23-16)11-18(26)27-3/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyHYXOIVIUQXESBH-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.99
Rot. Bonds5

About methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate

methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate (PubChem CID 58256577) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate
PubChem CID58256577
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Namemethyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate
SMILESCCCn1nc(-c2ccc(C)nc2)c2c1-c1sc(CC(=O)OC)nc1CCC2
InChIInChI=1S/C21H24N4O2S/c1-4-10-25-20-15(19(24-25)14-9-8-13(2)22-12-14)6-5-7-16-21(20)28-17(23-16)11-18(26)27-3/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyHYXOIVIUQXESBH-UHFFFAOYSA-N
XLogP3.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate with MolForge

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Related Compounds

15-(1-Methylpyrazol-3-yl)-13-(4-methyl-1,3-thiazol-2-yl)-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290875
2,4-dimethyl-N-((2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl)methyl)thiazole-5-carboxamide
CID 122245894
2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N,N-dimethylacetamide
CID 58256584
S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate
CID 58256628
2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide
CID 58256730
1-[3-(2,6-Difluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
CID 58256733
1-[3-(2-Fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
CID 58256762
ethyl 2-(2-(1-tert-butyl-5-(4-fluorophenyl)-1H-pyrazol-4-yl)thiazol-4-yl)acetate
CID 86721181
2-{2-[1-tert-butyl-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,3-thiazol-4-yl}-N-methyl-N-(pyridin-4-ylmethyl)acetamide
CID 86721200
ethyl {2-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1,3-thiazol-4-yl}acetate
CID 86721231
ethyl (2-[1-(difluoromethyl)-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,3-thiazol-4-yl)acetate
CID 86721239
ethyl 2-(2-(1-cyclohexyl-5-(4-fluorophenyl)-1H-pyrazol-4-yl)thiazol-4-yl)acetate
CID 86721261

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate?
The IUPAC name of methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate (CID 58256577) is methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate.
What is the SMILES notation for methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate?
The canonical SMILES for methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate is CCCn1nc(-c2ccc(C)nc2)c2c1-c1sc(CC(=O)OC)nc1CCC2.
What is the InChIKey of methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate?
The InChIKey is HYXOIVIUQXESBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-10-25-20-15(19(24-25)14-9-8-13(2)22-12-14)6-5-7-16-21(20)28-17(23-16)11-18(26)27-3/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate?
methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate has a molecular weight of 396.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(6-methyl-3-pyridinyl)-3-propyl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetate is sourced from PubChem (CID 58256577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).