methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate

C20H21N5O4S — CID 56542015

IUPACmethyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C20H21N5O4S/c1-20(18(27)28-3,12-29-13-7-5-4-6-8-13)21-11-15-22-23-19-24(2)17(26)16-14(25(15)19)9-10-30-16/h4-10,21H,11-12H2,1-3H3
InChIKeyOBNWHLIPUYUMNQ-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.74
Rot. Bonds7

About methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate

methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate (PubChem CID 56542015) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate
PubChem CID56542015
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Namemethyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate
SMILESCOC(=O)C(C)(COc1ccccc1)NCc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C20H21N5O4S/c1-20(18(27)28-3,12-29-13-7-5-4-6-8-13)21-11-15-22-23-19-24(2)17(26)16-14(25(15)19)9-10-30-16/h4-10,21H,11-12H2,1-3H3
InChIKeyOBNWHLIPUYUMNQ-UHFFFAOYSA-N
XLogP1.74
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate?
The IUPAC name of methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate (CID 56542015) is methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate.
What is the SMILES notation for methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate?
The canonical SMILES for methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate is COC(=O)C(C)(COc1ccccc1)NCc1nnc2n(C)c(=O)c3sccc3n12.
What is the InChIKey of methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate?
The InChIKey is OBNWHLIPUYUMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-20(18(27)28-3,12-29-13-7-5-4-6-8-13)21-11-15-22-23-19-24(2)17(26)16-14(25(15)19)9-10-30-16/h4-10,21H,11-12H2,1-3H3.
What are the key properties of methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate?
methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate has a molecular weight of 427.49 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methylamino]-3-phenoxypropanoate is sourced from PubChem (CID 56542015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).