10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

C15H14N2O3S — CID 3463823

IUPAC10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=C1NC(c2cccc(O)c2O)Nc2sc3c(c21)CCC3
InChIInChI=1S/C15H14N2O3S/c18-9-5-1-4-8(12(9)19)13-16-14(20)11-7-3-2-6-10(7)21-15(11)17-13/h1,4-5,13,17-19H,2-3,6H2,(H,16,20)
InChIKeyNBAFCEGYZQADHJ-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.50
Rot. Bonds1

About 10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 3463823) has the molecular formula C15H14N2O3S and a molecular weight of 302.35 g/mol. Its IUPAC name is 10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID3463823
Molecular FormulaC15H14N2O3S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=C1NC(c2cccc(O)c2O)Nc2sc3c(c21)CCC3
InChIInChI=1S/C15H14N2O3S/c18-9-5-1-4-8(12(9)19)13-16-14(20)11-7-3-2-6-10(7)21-15(11)17-13/h1,4-5,13,17-19H,2-3,6H2,(H,16,20)
InChIKeyNBAFCEGYZQADHJ-UHFFFAOYSA-N
XLogP2.50
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The IUPAC name of 10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 3463823) is 10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
What is the SMILES notation for 10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The canonical SMILES for 10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is O=C1NC(c2cccc(O)c2O)Nc2sc3c(c21)CCC3.
What is the InChIKey of 10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is NBAFCEGYZQADHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c18-9-5-1-4-8(12(9)19)13-16-14(20)11-7-3-2-6-10(7)21-15(11)17-13/h1,4-5,13,17-19H,2-3,6H2,(H,16,20).
What are the key properties of 10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one has a molecular weight of 302.35 g/mol, XLogP of 2.50, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3-dihydroxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is sourced from PubChem (CID 3463823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).