3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one

C10H6N4OS — CID 13182984

IUPAC3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one
SMILESO=c1[nH]nc2c3cccn3c3ccsc3n12
InChIInChI=1S/C10H6N4OS/c15-10-12-11-8-6-2-1-4-13(6)7-3-5-16-9(7)14(8)10/h1-5H,(H,12,15)
InChIKeyKJROCTHHENVPKL-UHFFFAOYSA-N
MW230.25 g/mol
LogP1.49
Rot. Bonds

About 3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one

3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one (PubChem CID 13182984) has the molecular formula C10H6N4OS and a molecular weight of 230.25 g/mol. Its IUPAC name is 3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one.

Molecular Properties

Compound Name3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one
PubChem CID13182984
Molecular FormulaC10H6N4OS
Molecular Weight230.25 g/mol
Exact Mass230.03
IUPAC Name3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one
SMILESO=c1[nH]nc2c3cccn3c3ccsc3n12
InChIInChI=1S/C10H6N4OS/c15-10-12-11-8-6-2-1-4-13(6)7-3-5-16-9(7)14(8)10/h1-5H,(H,12,15)
InChIKeyKJROCTHHENVPKL-UHFFFAOYSA-N
XLogP1.49
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one?
The IUPAC name of 3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one (CID 13182984) is 3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one.
What is the SMILES notation for 3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one?
The canonical SMILES for 3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one is O=c1[nH]nc2c3cccn3c3ccsc3n12.
What is the InChIKey of 3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one?
The InChIKey is KJROCTHHENVPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4OS/c15-10-12-11-8-6-2-1-4-13(6)7-3-5-16-9(7)14(8)10/h1-5H,(H,12,15).
What are the key properties of 3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one?
3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one has a molecular weight of 230.25 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-1,7,13,14-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,8,10,12-pentaen-15-one is sourced from PubChem (CID 13182984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).