methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate

C9H9N5O3S — CID 22401662

IUPACmethyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate
SMILESCOC(=O)n1nc2nc3n(c(=O)c2c1N)CCS3
InChIInChI=1S/C9H9N5O3S/c1-17-9(16)14-5(10)4-6(12-14)11-8-13(7(4)15)2-3-18-8/h2-3,10H2,1H3
InChIKeyYOIODDUULFLHHN-UHFFFAOYSA-N
MW267.27 g/mol
LogP-0.10
Rot. Bonds

About methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate

methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate (PubChem CID 22401662) has the molecular formula C9H9N5O3S and a molecular weight of 267.27 g/mol. Its IUPAC name is methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate
PubChem CID22401662
Molecular FormulaC9H9N5O3S
Molecular Weight267.27 g/mol
Exact Mass267.04
IUPAC Namemethyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate
SMILESCOC(=O)n1nc2nc3n(c(=O)c2c1N)CCS3
InChIInChI=1S/C9H9N5O3S/c1-17-9(16)14-5(10)4-6(12-14)11-8-13(7(4)15)2-3-18-8/h2-3,10H2,1H3
InChIKeyYOIODDUULFLHHN-UHFFFAOYSA-N
XLogP-0.10
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

4-Amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
CID 22401685
3-Acetylamino-6,7-dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401670
6-Methyl-4-(methylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22401683
3-Amino-6,7-dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401692
4-Amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
CID 22401703
Tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate
CID 22401707
6-Methyl-4-(2-oxopropylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 145826363

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate?
The IUPAC name of methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate (CID 22401662) is methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate is COC(=O)n1nc2nc3n(c(=O)c2c1N)CCS3.
What is the InChIKey of methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate?
The InChIKey is YOIODDUULFLHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S/c1-17-9(16)14-5(10)4-6(12-14)11-8-13(7(4)15)2-3-18-8/h2-3,10H2,1H3.
What are the key properties of methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate?
methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate has a molecular weight of 267.27 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate is sourced from PubChem (CID 22401662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).