8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione

C13H6N2O2S — CID 125490792

IUPAC8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione
SMILESO=C1c2ccccc2-c2c1sc1nc[nH]c(=O)c21
InChIInChI=1S/C13H6N2O2S/c16-10-7-4-2-1-3-6(7)8-9-12(17)14-5-15-13(9)18-11(8)10/h1-5H,(H,14,15,17)
InChIKeyJUIHVCGKXNPROM-UHFFFAOYSA-N
MW254.27 g/mol
LogP2.20
Rot. Bonds

About 8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione

8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione (PubChem CID 125490792) has the molecular formula C13H6N2O2S and a molecular weight of 254.27 g/mol. Its IUPAC name is 8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione.

Molecular Properties

Compound Name8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione
PubChem CID125490792
Molecular FormulaC13H6N2O2S
Molecular Weight254.27 g/mol
Exact Mass254.01
IUPAC Name8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione
SMILESO=C1c2ccccc2-c2c1sc1nc[nH]c(=O)c21
InChIInChI=1S/C13H6N2O2S/c16-10-7-4-2-1-3-6(7)8-9-12(17)14-5-15-13(9)18-11(8)10/h1-5H,(H,14,15,17)
InChIKeyJUIHVCGKXNPROM-UHFFFAOYSA-N
XLogP2.20
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione with MolForge

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Related Compounds

6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 1186407
5-methyl-6-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110167626
5-(3-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 121360083
6-methyl-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39732424
5-amino-6-bromo-3H-thieno[2,3-d]pyrimidin-4-one
CID 82384756
4-(2-methoxyphenyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 136691872
5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride
CID 86665666
3-chloro-5H-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 135459391
6-ethyl-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 23330414
3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 161146427
5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4963645
2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]isoindole-1,3-dione
CID 84818744

Frequently Asked Questions

What is the IUPAC name of 8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione?
The IUPAC name of 8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione (CID 125490792) is 8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione.
What is the SMILES notation for 8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione?
The canonical SMILES for 8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione is O=C1c2ccccc2-c2c1sc1nc[nH]c(=O)c21.
What is the InChIKey of 8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione?
The InChIKey is JUIHVCGKXNPROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N2O2S/c16-10-7-4-2-1-3-6(7)8-9-12(17)14-5-15-13(9)18-11(8)10/h1-5H,(H,14,15,17).
What are the key properties of 8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione?
8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione has a molecular weight of 254.27 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene-3,10-dione is sourced from PubChem (CID 125490792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).