methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate

C12H15N7O3S — CID 66503381

IUPACmethyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
SMILESCOCCSc1nc2nnc3c(CC(=O)OC)nn(C)c3n2n1
InChIInChI=1S/C12H15N7O3S/c1-18-10-9(7(16-18)6-8(20)22-3)14-15-11-13-12(17-19(10)11)23-5-4-21-2/h4-6H2,1-3H3
InChIKeyJORZIBUOXJBFLM-UHFFFAOYSA-N
MW337.37 g/mol
LogP-0.14
Rot. Bonds6

About methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate

methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate (PubChem CID 66503381) has the molecular formula C12H15N7O3S and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
PubChem CID66503381
Molecular FormulaC12H15N7O3S
Molecular Weight337.37 g/mol
Exact Mass337.10
IUPAC Namemethyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
SMILESCOCCSc1nc2nnc3c(CC(=O)OC)nn(C)c3n2n1
InChIInChI=1S/C12H15N7O3S/c1-18-10-9(7(16-18)6-8(20)22-3)14-15-11-13-12(17-19(10)11)23-5-4-21-2/h4-6H2,1-3H3
InChIKeyJORZIBUOXJBFLM-UHFFFAOYSA-N
XLogP-0.14
TPSA109.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.37
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The IUPAC name of methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate (CID 66503381) is methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The canonical SMILES for methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate is COCCSc1nc2nnc3c(CC(=O)OC)nn(C)c3n2n1.
What is the InChIKey of methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The InChIKey is JORZIBUOXJBFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O3S/c1-18-10-9(7(16-18)6-8(20)22-3)14-15-11-13-12(17-19(10)11)23-5-4-21-2/h4-6H2,1-3H3.
What are the key properties of methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate has a molecular weight of 337.37 g/mol, XLogP of -0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[11-(2-methoxyethylsulfanyl)-3-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate is sourced from PubChem (CID 66503381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).