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

C14H10N2OS2 — CID 45379647

IUPAC5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one
SMILESCSc1nc2sc3c(c2c(=O)[nH]1)-c1ccccc1C3
InChIInChI=1S/C14H10N2OS2/c1-18-14-15-12(17)11-10-8-5-3-2-4-7(8)6-9(10)19-13(11)16-14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyJPKQYNCFNIPEKE-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.28
Rot. Bonds1

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

5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one (PubChem CID 45379647) has the molecular formula C14H10N2OS2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one.

Molecular Properties

Compound Name5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one
PubChem CID45379647
Molecular FormulaC14H10N2OS2
Molecular Weight286.38 g/mol
Exact Mass286.02
IUPAC Name5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one
SMILESCSc1nc2sc3c(c2c(=O)[nH]1)-c1ccccc1C3
InChIInChI=1S/C14H10N2OS2/c1-18-14-15-12(17)11-10-8-5-3-2-4-7(8)6-9(10)19-13(11)16-14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyJPKQYNCFNIPEKE-UHFFFAOYSA-N
XLogP3.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-oxo-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-5-yl)sulfanyl]acetohydrazide
CID 45379745
5-(chloromethyl)-14-methoxy-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11(16),12,14-hexaen-3-one
CID 79371617
(7S)-7-tert-butyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 711317
5-bromo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 73012839
5-iodo-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 73012862
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 68964475
(5R)-5-ethyl-5-methyl-2-methylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135761201
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575530
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
2-(2-chlorophenyl)-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868501

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one?
The IUPAC name of 5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one (CID 45379647) is 5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one.
What is the SMILES notation for 5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one?
The canonical SMILES for 5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one is CSc1nc2sc3c(c2c(=O)[nH]1)-c1ccccc1C3.
What is the InChIKey of 5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one?
The InChIKey is JPKQYNCFNIPEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS2/c1-18-14-15-12(17)11-10-8-5-3-2-4-7(8)6-9(10)19-13(11)16-14/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one?
5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one has a molecular weight of 286.38 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-8-thia-4,6-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaen-3-one is sourced from PubChem (CID 45379647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).