(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C22H26N4O4S2 — CID 46658019

IUPAC(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)cc1
InChIInChI=1S/C22H26N4O4S2/c1-14-8-10-15(11-9-14)32(28,29)26(2)12-19(27)30-13-18-24-21(23)20-16-6-4-3-5-7-17(16)31-22(20)25-18/h8-11H,3-7,12-13H2,1-2H3,(H2,23,24,25)
InChIKeyJHVOAFJHAWVYQV-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.21
Rot. Bonds6

About (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 46658019) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID46658019
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)cc1
InChIInChI=1S/C22H26N4O4S2/c1-14-8-10-15(11-9-14)32(28,29)26(2)12-19(27)30-13-18-24-21(23)20-16-6-4-3-5-7-17(16)31-22(20)25-18/h8-11H,3-7,12-13H2,1-2H3,(H2,23,24,25)
InChIKeyJHVOAFJHAWVYQV-UHFFFAOYSA-N
XLogP3.21
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate 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-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 18208204
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 24530635
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 42577053
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
CID 27922917
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 46658144
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-(ethylsulfamoyl)benzoate
CID 30137212
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate
CID 25315948
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557489
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-[(2-phenylacetyl)amino]propanoate
CID 46696055
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 35433087
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-methyl-6-nitrobenzoate
CID 33356242
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55459502

Frequently Asked Questions

What is the IUPAC name of (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 46658019) is (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)cc1.
What is the InChIKey of (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is JHVOAFJHAWVYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-14-8-10-15(11-9-14)32(28,29)26(2)12-19(27)30-13-18-24-21(23)20-16-6-4-3-5-7-17(16)31-22(20)25-18/h8-11H,3-7,12-13H2,1-2H3,(H2,23,24,25).
What are the key properties of (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 474.61 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 46658019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).