methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate

C15H18N4O4S — CID 168823737

IUPACmethyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate
SMILESCOCCN(C)c1nn(CC(=O)OC)c(=O)c2cc3sccc3n12
InChIInChI=1S/C15H18N4O4S/c1-17(5-6-22-2)15-16-18(9-13(20)23-3)14(21)11-8-12-10(19(11)15)4-7-24-12/h4,7-8H,5-6,9H2,1-3H3
InChIKeyCXYPFRBOEMUJNH-UHFFFAOYSA-N
MW350.40 g/mol
LogP0.97
Rot. Bonds6

About methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate

methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate (PubChem CID 168823737) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate
PubChem CID168823737
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Namemethyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate
SMILESCOCCN(C)c1nn(CC(=O)OC)c(=O)c2cc3sccc3n12
InChIInChI=1S/C15H18N4O4S/c1-17(5-6-22-2)15-16-18(9-13(20)23-3)14(21)11-8-12-10(19(11)15)4-7-24-12/h4,7-8H,5-6,9H2,1-3H3
InChIKeyCXYPFRBOEMUJNH-UHFFFAOYSA-N
XLogP0.97
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate with MolForge

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Related Compounds

methyl 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
CID 126469240
2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid
CID 168823742
N-[2-(diethylamino)ethyl]-N-ethyl-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 95797318
2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-methylbutyl)acetamide
CID 20884310
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20884249
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide
CID 16669411
N,N-diethyl-4-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 6620189
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884350
2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-pyridin-4-ylacetamide
CID 16669755
3-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
CID 16671929
10-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-12-ethyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20884375
N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16669820

Frequently Asked Questions

What is the IUPAC name of methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate?
The IUPAC name of methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate (CID 168823737) is methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate.
What is the SMILES notation for methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate?
The canonical SMILES for methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate is COCCN(C)c1nn(CC(=O)OC)c(=O)c2cc3sccc3n12.
What is the InChIKey of methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate?
The InChIKey is CXYPFRBOEMUJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-17(5-6-22-2)15-16-18(9-13(20)23-3)14(21)11-8-12-10(19(11)15)4-7-24-12/h4,7-8H,5-6,9H2,1-3H3.
What are the key properties of methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate?
methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate has a molecular weight of 350.40 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[12-[2-methoxyethyl(methyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetate is sourced from PubChem (CID 168823737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).