8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one

C13H14N2OS — CID 618838

IUPAC8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one
SMILESO=C1CCCc2sc3c(c21)CN1CCCC1=N3
InChIInChI=1S/C13H14N2OS/c16-9-3-1-4-10-12(9)8-7-15-6-2-5-11(15)14-13(8)17-10/h1-7H2
InChIKeyDJCOGDUHOFLJBD-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.91
Rot. Bonds

About 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one

8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one (PubChem CID 618838) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one.

Molecular Properties

Compound Name8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one
PubChem CID618838
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one
SMILESO=C1CCCc2sc3c(c21)CN1CCCC1=N3
InChIInChI=1S/C13H14N2OS/c16-9-3-1-4-10-12(9)8-7-15-6-2-5-11(15)14-13(8)17-10/h1-7H2
InChIKeyDJCOGDUHOFLJBD-UHFFFAOYSA-N
XLogP2.91
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one with MolForge

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Related Compounds

6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one
CID 91098982
15-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one
CID 90752520
2,3,4,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridin-5-one
CID 67466413
5,8-dibromo-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline
CID 18992242
3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one
CID 12724306
1,2,3,5,6,7,8,9-octahydropyrrolo[2,1-b]quinazoline
CID 24870779
2-piperidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 616821
2-(azocan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62757458
2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62757088
6-bromo-8-fluoro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline
CID 18992202
1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one
CID 18992556
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64976301

Frequently Asked Questions

What is the IUPAC name of 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one?
The IUPAC name of 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one (CID 618838) is 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one.
What is the SMILES notation for 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one?
The canonical SMILES for 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one is O=C1CCCc2sc3c(c21)CN1CCCC1=N3.
What is the InChIKey of 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one?
The InChIKey is DJCOGDUHOFLJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-9-3-1-4-10-12(9)8-7-15-6-2-5-11(15)14-13(8)17-10/h1-7H2.
What are the key properties of 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one?
8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one has a molecular weight of 246.33 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one is sourced from PubChem (CID 618838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).