tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate

C21H22N2O3S — CID 166128072

IUPACtert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc3ncc(-c4ccccc4O)cc3c2C1
InChIInChI=1S/C21H22N2O3S/c1-21(2,3)26-20(25)23-9-8-18-16(12-23)15-10-13(11-22-19(15)27-18)14-6-4-5-7-17(14)24/h4-7,10-11,24H,8-9,12H2,1-3H3
InChIKeyUBTPKPKYDOAVDS-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.96
Rot. Bonds1

About tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate

tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate (PubChem CID 166128072) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
PubChem CID166128072
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nametert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc3ncc(-c4ccccc4O)cc3c2C1
InChIInChI=1S/C21H22N2O3S/c1-21(2,3)26-20(25)23-9-8-18-16(12-23)15-10-13(11-22-19(15)27-18)14-6-4-5-7-17(14)24/h4-7,10-11,24H,8-9,12H2,1-3H3
InChIKeyUBTPKPKYDOAVDS-UHFFFAOYSA-N
XLogP4.96
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
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CID 86721576
tert-butyl 9-bromo-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine-3-carboxylate
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tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate
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CID 58641264
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The IUPAC name of tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate (CID 166128072) is tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate.
What is the SMILES notation for tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The canonical SMILES for tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate is CC(C)(C)OC(=O)N1CCc2sc3ncc(-c4ccccc4O)cc3c2C1.
What is the InChIKey of tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The InChIKey is UBTPKPKYDOAVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-21(2,3)26-20(25)23-9-8-18-16(12-23)15-10-13(11-22-19(15)27-18)14-6-4-5-7-17(14)24/h4-7,10-11,24H,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-(2-hydroxyphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate is sourced from PubChem (CID 166128072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).