12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C16H14N4O3S — CID 137228000

IUPAC12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCC(C)c1csc2nc3[nH]nc(-c4ccc(O)c(O)c4)n3c(=O)c12
InChIInChI=1S/C16H14N4O3S/c1-7(2)9-6-24-14-12(9)15(23)20-13(18-19-16(20)17-14)8-3-4-10(21)11(22)5-8/h3-7,21-22H,1-2H3,(H,17,19)
InChIKeyWZVLHKFBXBNHAI-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.83
Rot. Bonds2

About 12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 137228000) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID137228000
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCC(C)c1csc2nc3[nH]nc(-c4ccc(O)c(O)c4)n3c(=O)c12
InChIInChI=1S/C16H14N4O3S/c1-7(2)9-6-24-14-12(9)15(23)20-13(18-19-16(20)17-14)8-3-4-10(21)11(22)5-8/h3-7,21-22H,1-2H3,(H,17,19)
InChIKeyWZVLHKFBXBNHAI-UHFFFAOYSA-N
XLogP2.83
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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2-(1-chloroethyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43150203
3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
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CID 962878
4-[4-methyl-5-[1-(methylamino)ethyl]pyrimidin-2-yl]benzene-1,2-diol
CID 136889408
4-[4-(1-aminoethyl)-1,3-thiazol-2-yl]benzene-1,2-diol
CID 136889178
2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40517093
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899857
3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058901
1-[[5-(3,4-dihydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141190

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 137228000) is 12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is CC(C)c1csc2nc3[nH]nc(-c4ccc(O)c(O)c4)n3c(=O)c12.
What is the InChIKey of 12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is WZVLHKFBXBNHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-7(2)9-6-24-14-12(9)15(23)20-13(18-19-16(20)17-14)8-3-4-10(21)11(22)5-8/h3-7,21-22H,1-2H3,(H,17,19).
What are the key properties of 12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 342.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 137228000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).