methyl 2-[3-butan-2-yl-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]acetate

C22H26N4O2S — CID 58256569

IUPACmethyl 2-[3-butan-2-yl-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]acetate
SMILESCCC(C)n1nc(-c2ccc(C)nc2)c2c1-c1sc(CC(=O)OC)nc1CCC2
InChIInChI=1S/C22H26N4O2S/c1-5-14(3)26-21-16(20(25-26)15-10-9-13(2)23-12-15)7-6-8-17-22(21)29-18(24-17)11-19(27)28-4/h9-10,12,14H,5-8,11H2,1-4H3
InChIKeyRCUGOPNSHGFWOG-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.55
Rot. Bonds5

About methyl 2-[3-butan-2-yl-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]acetate

methyl 2-[3-butan-2-yl-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]acetate (PubChem CID 58256569) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl 2-[3-butan-2-yl-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]acetate.

Molecular Properties

Compound Namemethyl 2-[3-butan-2-yl-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]acetate
PubChem CID58256569
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Namemethyl 2-[3-butan-2-yl-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]acetate
SMILESCCC(C)n1nc(-c2ccc(C)nc2)c2c1-c1sc(CC(=O)OC)nc1CCC2
InChIInChI=1S/C22H26N4O2S/c1-5-14(3)26-21-16(20(25-26)15-10-9-13(2)23-12-15)7-6-8-17-22(21)29-18(24-17)11-19(27)28-4/h9-10,12,14H,5-8,11H2,1-4H3
InChIKeyRCUGOPNSHGFWOG-UHFFFAOYSA-N
XLogP4.55
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-butan-2-yl-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]acetate with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-[3-(5-Fluoro-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 89607915
2-[3-(5-Fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 89608113
Ethyl 2-[2-[1-tert-butyl-5-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
CID 90184554

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-butan-2-yl-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]acetate?
The IUPAC name of methyl 2-[3-butan-2-yl-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]acetate (CID 58256569) is methyl 2-[3-butan-2-yl-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]acetate.
What is the SMILES notation for methyl 2-[3-butan-2-yl-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]acetate?
The canonical SMILES for methyl 2-[3-butan-2-yl-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]acetate is CCC(C)n1nc(-c2ccc(C)nc2)c2c1-c1sc(CC(=O)OC)nc1CCC2.
What is the InChIKey of methyl 2-[3-butan-2-yl-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]acetate?
The InChIKey is RCUGOPNSHGFWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-5-14(3)26-21-16(20(25-26)15-10-9-13(2)23-12-15)7-6-8-17-22(21)29-18(24-17)11-19(27)28-4/h9-10,12,14H,5-8,11H2,1-4H3.
What are the key properties of methyl 2-[3-butan-2-yl-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]acetate?
methyl 2-[3-butan-2-yl-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]acetate has a molecular weight of 410.54 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-butan-2-yl-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]acetate is sourced from PubChem (CID 58256569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).