2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]

C23H17NS — CID 142015857

IUPAC2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]
SMILESCc1ccc2c(c1)C1(c3cc(C)ccc3-2)c2cc[nH]c2-c2sccc21
InChIInChI=1S/C23H17NS/c1-13-3-5-15-16-6-4-14(2)12-20(16)23(19(15)11-13)17-7-9-24-21(17)22-18(23)8-10-25-22/h3-12,24H,1-2H3
InChIKeyVWPCKPXIIDSCGT-UHFFFAOYSA-N
MW339.46 g/mol
LogP6.04
Rot. Bonds

About 2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]

2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene] (PubChem CID 142015857) has the molecular formula C23H17NS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene].

Molecular Properties

Compound Name2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]
PubChem CID142015857
Molecular FormulaC23H17NS
Molecular Weight339.46 g/mol
Exact Mass339.11
IUPAC Name2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]
SMILESCc1ccc2c(c1)C1(c3cc(C)ccc3-2)c2cc[nH]c2-c2sccc21
InChIInChI=1S/C23H17NS/c1-13-3-5-15-16-6-4-14(2)12-20(16)23(19(15)11-13)17-7-9-24-21(17)22-18(23)8-10-25-22/h3-12,24H,1-2H3
InChIKeyVWPCKPXIIDSCGT-UHFFFAOYSA-N
XLogP6.04
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]?
The IUPAC name of 2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene] (CID 142015857) is 2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene].
What is the SMILES notation for 2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]?
The canonical SMILES for 2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene] is Cc1ccc2c(c1)C1(c3cc(C)ccc3-2)c2cc[nH]c2-c2sccc21.
What is the InChIKey of 2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]?
The InChIKey is VWPCKPXIIDSCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NS/c1-13-3-5-15-16-6-4-14(2)12-20(16)23(19(15)11-13)17-7-9-24-21(17)22-18(23)8-10-25-22/h3-12,24H,1-2H3.
What are the key properties of 2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]?
2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene] has a molecular weight of 339.46 g/mol, XLogP of 6.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dimethylspiro[3-thia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene] is sourced from PubChem (CID 142015857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).