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

C10H9N5OS — CID 155808654

IUPAC10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESO=c1[nH]c2sc3c(c2c2nnnn12)CCCC3
InChIInChI=1S/C10H9N5OS/c16-10-11-9-7(8-12-13-14-15(8)10)5-3-1-2-4-6(5)17-9/h1-4H2,(H,11,16)
InChIKeyWFHMVMLXGZYQDT-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.91
Rot. Bonds

About 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

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 (PubChem CID 155808654) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
PubChem CID155808654
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESO=c1[nH]c2sc3c(c2c2nnnn12)CCCC3
InChIInChI=1S/C10H9N5OS/c16-10-11-9-7(8-12-13-14-15(8)10)5-3-1-2-4-6(5)17-9/h1-4H2,(H,11,16)
InChIKeyWFHMVMLXGZYQDT-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 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 with MolForge

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Related Compounds

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
4-(4-methoxyphenyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 135475082
4-[(4-methoxyphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 135488734
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
4-[(12-oxo-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-15-yl)methoxy]benzonitrile
CID 135560707
4-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-one
CID 4021748
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
9-thia-11,13,14,15,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 915957
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 680861
3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 937062
3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c2sc3c(c2c2nnnn12)CCCC3.
What is the InChIKey of 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?
The InChIKey is WFHMVMLXGZYQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c16-10-11-9-7(8-12-13-14-15(8)10)5-3-1-2-4-6(5)17-9/h1-4H2,(H,11,16).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 155808654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).