13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene

C16H13NS — CID 87879566

IUPAC13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene
SMILESC1=CSC2=C3C=CC=C4C=CCNC4=C3CC2=C1
InChIInChI=1S/C16H13NS/c1-4-11-5-2-8-17-15(11)14-10-12-6-3-9-18-16(12)13(14)7-1/h1-7,9,17H,8,10H2
InChIKeySLFTVPLUKVXEQJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.74
Rot. Bonds

About 13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene

13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene (PubChem CID 87879566) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is 13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene.

Molecular Properties

Compound Name13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene
PubChem CID87879566
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene
SMILESC1=CSC2=C3C=CC=C4C=CCNC4=C3CC2=C1
InChIInChI=1S/C16H13NS/c1-4-11-5-2-8-17-15(11)14-10-12-6-3-9-18-16(12)13(14)7-1/h1-7,9,17H,8,10H2
InChIKeySLFTVPLUKVXEQJ-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene?
The IUPAC name of 13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene (CID 87879566) is 13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene.
What is the SMILES notation for 13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene?
The canonical SMILES for 13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene is C1=CSC2=C3C=CC=C4C=CCNC4=C3CC2=C1.
What is the InChIKey of 13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene?
The InChIKey is SLFTVPLUKVXEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS/c1-4-11-5-2-8-17-15(11)14-10-12-6-3-9-18-16(12)13(14)7-1/h1-7,9,17H,8,10H2.
What are the key properties of 13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene?
13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene has a molecular weight of 251.35 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene is sourced from PubChem (CID 87879566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).