(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

C21H24N4O4S2 — CID 30137212

IUPAC(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
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)c1
InChIInChI=1S/C21H24N4O4S2/c1-2-23-31(27,28)14-8-6-7-13(11-14)21(26)29-12-17-24-19(22)18-15-9-4-3-5-10-16(15)30-20(18)25-17/h6-8,11,23H,2-5,9-10,12H2,1H3,(H2,22,24,25)
InChIKeyJBBJHLVFFKTLPK-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.20
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 3-(ethylsulfamoyl)benzoate

(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 (PubChem CID 30137212) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 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 3-(ethylsulfamoyl)benzoate.

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 3-(ethylsulfamoyl)benzoate
PubChem CID30137212
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name(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
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)c1
InChIInChI=1S/C21H24N4O4S2/c1-2-23-31(27,28)14-8-6-7-13(11-14)21(26)29-12-17-24-19(22)18-15-9-4-3-5-10-16(15)30-20(18)25-17/h6-8,11,23H,2-5,9-10,12H2,1H3,(H2,22,24,25)
InChIKeyJBBJHLVFFKTLPK-UHFFFAOYSA-N
XLogP3.20
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
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 3-(ethylsulfamoyl)benzoate with MolForge

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Related Compounds

(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
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
CID 27922917
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 35433087
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 46666687
(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 2-(4-ethoxyphenoxy)acetate
CID 42577053
(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
(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
(6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate
CID 30749513
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
CID 27925429
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 24530635

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 3-(ethylsulfamoyl)benzoate?
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 3-(ethylsulfamoyl)benzoate (CID 30137212) is (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.
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 3-(ethylsulfamoyl)benzoate?
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 3-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(N)c3c4c(sc3n2)CCCCC4)c1.
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 3-(ethylsulfamoyl)benzoate?
The InChIKey is JBBJHLVFFKTLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-2-23-31(27,28)14-8-6-7-13(11-14)21(26)29-12-17-24-19(22)18-15-9-4-3-5-10-16(15)30-20(18)25-17/h6-8,11,23H,2-5,9-10,12H2,1H3,(H2,22,24,25).
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 3-(ethylsulfamoyl)benzoate?
(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 has a molecular weight of 460.58 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 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 3-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 30137212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).