methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate

C15H15N3O3S — CID 660208

IUPACmethyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
SMILESCOC(=O)Cn1c(C)nc2c(sc3nc(C)cc(C)c32)c1=O
InChIInChI=1S/C15H15N3O3S/c1-7-5-8(2)16-14-11(7)12-13(22-14)15(20)18(9(3)17-12)6-10(19)21-4/h5H,6H2,1-4H3
InChIKeyZXLVYEAIQJQZDX-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.10
Rot. Bonds2

About methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate

methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate (PubChem CID 660208) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
PubChem CID660208
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Namemethyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
SMILESCOC(=O)Cn1c(C)nc2c(sc3nc(C)cc(C)c32)c1=O
InChIInChI=1S/C15H15N3O3S/c1-7-5-8(2)16-14-11(7)12-13(22-14)15(20)18(9(3)17-12)6-10(19)21-4/h5H,6H2,1-4H3
InChIKeyZXLVYEAIQJQZDX-UHFFFAOYSA-N
XLogP2.10
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate with MolForge

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Related Compounds

3-Amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
2-(4-Morpholinylcarbonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[B]thieno[3,2-E]pyridin-3-amine
CID 671405
3-Amino-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide
CID 613528
3-amino-N-cyclopropyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 725544
3-amino-N,N-diethyl-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 1541587
3-amino-4,6-dimethyl-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 707443
2-(4-morpholinylcarbonyl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridin-3-amine
CID 797675
7,9-dimethyl-3-(2-oxo-2-phenylethyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 2815314
7,9-dimethyl-3-(2-oxopropyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 2815319
Prop-2-enyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
CID 9513205
Ethyl 2-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]acetate
CID 660248
3-Amino-6-(4-carbamoylpiperazin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23400995

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
The IUPAC name of methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate (CID 660208) is methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate.
What is the SMILES notation for methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
The canonical SMILES for methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate is COC(=O)Cn1c(C)nc2c(sc3nc(C)cc(C)c32)c1=O.
What is the InChIKey of methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
The InChIKey is ZXLVYEAIQJQZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-7-5-8(2)16-14-11(7)12-13(22-14)15(20)18(9(3)17-12)6-10(19)21-4/h5H,6H2,1-4H3.
What are the key properties of methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate?
methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate has a molecular weight of 317.37 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,11,13-trimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate is sourced from PubChem (CID 660208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).