16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C10H9N5OS — CID 155810559

IUPAC16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESO=c1[nH]c2nnnn2c2sc3c(c12)CCCC3
InChIInChI=1S/C10H9N5OS/c16-8-7-5-3-1-2-4-6(5)17-9(7)15-10(11-8)12-13-14-15/h1-4H2,(H,11,12,14,16)
InChIKeyQSPVOWWHDLNZFC-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.91
Rot. Bonds

About 16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 155810559) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is 16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID155810559
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESO=c1[nH]c2nnnn2c2sc3c(c12)CCCC3
InChIInChI=1S/C10H9N5OS/c16-8-7-5-3-1-2-4-6(5)17-9(7)15-10(11-8)12-13-14-15/h1-4H2,(H,11,12,14,16)
InChIKeyQSPVOWWHDLNZFC-UHFFFAOYSA-N
XLogP0.91
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Related Compounds

16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 142735846
10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 155808654
2-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 13121529
2-(1-methyltriazol-4-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830731
3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 937062
7-(chloromethyl)-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 14092002
7-methyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 700829
2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18524194
2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025660
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 624915

Frequently Asked Questions

What is the IUPAC name of 16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 155810559) is 16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is O=c1[nH]c2nnnn2c2sc3c(c12)CCCC3.
What is the InChIKey of 16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is QSPVOWWHDLNZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c16-8-7-5-3-1-2-4-6(5)17-9(7)15-10(11-8)12-13-14-15/h1-4H2,(H,11,12,14,16).
What are the key properties of 16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 247.28 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-thia-2,3,4,5,7-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 155810559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).