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

C19H19N3O3S — CID 25315948

IUPAC(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate
SMILESNc1nc(COC(=O)c2cccc(O)c2)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C19H19N3O3S/c20-17-16-13-7-2-1-3-8-14(13)26-18(16)22-15(21-17)10-25-19(24)11-5-4-6-12(23)9-11/h4-6,9,23H,1-3,7-8,10H2,(H2,20,21,22)
InChIKeyQZPHNNRFYKHWHJ-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.61
Rot. Bonds3

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

(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate (PubChem CID 25315948) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 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-hydroxybenzoate.

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-hydroxybenzoate
PubChem CID25315948
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
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-hydroxybenzoate
SMILESNc1nc(COC(=O)c2cccc(O)c2)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C19H19N3O3S/c20-17-16-13-7-2-1-3-8-14(13)26-18(16)22-15(21-17)10-25-19(24)11-5-4-6-12(23)9-11/h4-6,9,23H,1-3,7-8,10H2,(H2,20,21,22)
InChIKeyQZPHNNRFYKHWHJ-UHFFFAOYSA-N
XLogP3.61
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate with MolForge

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Related Compounds

(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 3-(ethylsulfamoyl)benzoate
CID 30137212
(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-(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
(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
(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
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701352

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-hydroxybenzoate?
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-hydroxybenzoate (CID 25315948) is (3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate.
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-hydroxybenzoate?
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-hydroxybenzoate is Nc1nc(COC(=O)c2cccc(O)c2)nc2sc3c(c12)CCCCC3.
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-hydroxybenzoate?
The InChIKey is QZPHNNRFYKHWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c20-17-16-13-7-2-1-3-8-14(13)26-18(16)22-15(21-17)10-25-19(24)11-5-4-6-12(23)9-11/h4-6,9,23H,1-3,7-8,10H2,(H2,20,21,22).
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-hydroxybenzoate?
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate has a molecular weight of 369.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxybenzoate is sourced from PubChem (CID 25315948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).