10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid

C18H18N2O2S — CID 82030708

IUPAC10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
SMILESCC(C)c1ccc(-c2cn3c4c(sc3n2)CCC4C(=O)O)cc1
InChIInChI=1S/C18H18N2O2S/c1-10(2)11-3-5-12(6-4-11)14-9-20-16-13(17(21)22)7-8-15(16)23-18(20)19-14/h3-6,9-10,13H,7-8H2,1-2H3,(H,21,22)
InChIKeyAQMFBUJRXXBMQV-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.30
Rot. Bonds3

About 10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid

10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid (PubChem CID 82030708) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid.

Molecular Properties

Compound Name10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
PubChem CID82030708
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
SMILESCC(C)c1ccc(-c2cn3c4c(sc3n2)CCC4C(=O)O)cc1
InChIInChI=1S/C18H18N2O2S/c1-10(2)11-3-5-12(6-4-11)14-9-20-16-13(17(21)22)7-8-15(16)23-18(20)19-14/h3-6,9-10,13H,7-8H2,1-2H3,(H,21,22)
InChIKeyAQMFBUJRXXBMQV-UHFFFAOYSA-N
XLogP4.30
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid?
The IUPAC name of 10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid (CID 82030708) is 10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid.
What is the SMILES notation for 10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid?
The canonical SMILES for 10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid is CC(C)c1ccc(-c2cn3c4c(sc3n2)CCC4C(=O)O)cc1.
What is the InChIKey of 10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid?
The InChIKey is AQMFBUJRXXBMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-10(2)11-3-5-12(6-4-11)14-9-20-16-13(17(21)22)7-8-15(16)23-18(20)19-14/h3-6,9-10,13H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid?
10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid has a molecular weight of 326.42 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid is sourced from PubChem (CID 82030708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).