(11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C14H18N2S — CID 21302483

IUPAC(11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCCS2
InChIInChI=1S/C14H18N2S/c1-3-10-11-9-15-6-5-12(11)16-7-2-8-17-13(4-1)14(10)16/h1,3-4,11-12,15H,2,5-9H2/t11-,12-/m0/s1
InChIKeyBFTSQLRGEOKCJS-RYUDHWBXSA-N
MW246.38 g/mol
LogP2.45
Rot. Bonds

About (11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

(11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 21302483) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name(11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID21302483
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name(11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCCS2
InChIInChI=1S/C14H18N2S/c1-3-10-11-9-15-6-5-12(11)16-7-2-8-17-13(4-1)14(10)16/h1,3-4,11-12,15H,2,5-9H2/t11-,12-/m0/s1
InChIKeyBFTSQLRGEOKCJS-RYUDHWBXSA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of (11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 21302483) is (11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.
What is the SMILES notation for (11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for (11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCCS2.
What is the InChIKey of (11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is BFTSQLRGEOKCJS-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18N2S/c1-3-10-11-9-15-6-5-12(11)16-7-2-8-17-13(4-1)14(10)16/h1,3-4,11-12,15H,2,5-9H2/t11-,12-/m0/s1.
What are the key properties of (11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 246.38 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 21302483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).