(7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene

C14H14N2S — CID 100608244

IUPAC(7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene
SMILESc1ccc2c(c1)CN1CCS[C@H]1c1cccn1-2
InChIInChI=1S/C14H14N2S/c1-2-5-12-11(4-1)10-15-8-9-17-14(15)13-6-3-7-16(12)13/h1-7,14H,8-10H2/t14-/m0/s1
InChIKeyATLLPWOKOGJSMX-AWEZNQCLSA-N
MW242.35 g/mol
LogP3.04
Rot. Bonds

About (7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene

(7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene (PubChem CID 100608244) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is (7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene.

Molecular Properties

Compound Name(7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene
PubChem CID100608244
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name(7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene
SMILESc1ccc2c(c1)CN1CCS[C@H]1c1cccn1-2
InChIInChI=1S/C14H14N2S/c1-2-5-12-11(4-1)10-15-8-9-17-14(15)13-6-3-7-16(12)13/h1-7,14H,8-10H2/t14-/m0/s1
InChIKeyATLLPWOKOGJSMX-AWEZNQCLSA-N
XLogP3.04
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene?
The IUPAC name of (7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene (CID 100608244) is (7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene.
What is the SMILES notation for (7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene?
The canonical SMILES for (7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene is c1ccc2c(c1)CN1CCS[C@H]1c1cccn1-2.
What is the InChIKey of (7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene?
The InChIKey is ATLLPWOKOGJSMX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14N2S/c1-2-5-12-11(4-1)10-15-8-9-17-14(15)13-6-3-7-16(12)13/h1-7,14H,8-10H2/t14-/m0/s1.
What are the key properties of (7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene?
(7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene has a molecular weight of 242.35 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-8-thia-2,11-diazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene is sourced from PubChem (CID 100608244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).