5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one

C14H11IN2OS — CID 79296309

IUPAC5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
SMILESO=C1Nc2cc(I)ccc2N2CCc3sccc3C12
InChIInChI=1S/C14H11IN2OS/c15-8-1-2-11-10(7-8)16-14(18)13-9-4-6-19-12(9)3-5-17(11)13/h1-2,4,6-7,13H,3,5H2,(H,16,18)
InChIKeyCIWBQTGNCJPZBY-UHFFFAOYSA-N
MW382.23 g/mol
LogP3.41
Rot. Bonds

About 5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one

5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one (PubChem CID 79296309) has the molecular formula C14H11IN2OS and a molecular weight of 382.23 g/mol. Its IUPAC name is 5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one.

Molecular Properties

Compound Name5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
PubChem CID79296309
Molecular FormulaC14H11IN2OS
Molecular Weight382.23 g/mol
Exact Mass381.96
IUPAC Name5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
SMILESO=C1Nc2cc(I)ccc2N2CCc3sccc3C12
InChIInChI=1S/C14H11IN2OS/c15-8-1-2-11-10(7-8)16-14(18)13-9-4-6-19-12(9)3-5-17(11)13/h1-2,4,6-7,13H,3,5H2,(H,16,18)
InChIKeyCIWBQTGNCJPZBY-UHFFFAOYSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15),12-pentaen-9-one
CID 79269857
4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
CID 79296402
14-thia-1,3,8-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
CID 79294840
7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 79290980
2-fluoro-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one
CID 79271501
9-iodo-3-oxo-1,2,4,4a,5,7-hexahydro-[1,4]thiazino[4,3-a][1,5]benzodiazepin-6-one
CID 105357267
3-bromo-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one
CID 79272071
5-chloro-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzaldehyde
CID 114844191
(3-iodophenyl)-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 8948818
(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 164632274
3-fluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzaldehyde
CID 55010524
3-fluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 55011052

Frequently Asked Questions

What is the IUPAC name of 5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
The IUPAC name of 5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one (CID 79296309) is 5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one.
What is the SMILES notation for 5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
The canonical SMILES for 5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one is O=C1Nc2cc(I)ccc2N2CCc3sccc3C12.
What is the InChIKey of 5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
The InChIKey is CIWBQTGNCJPZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2OS/c15-8-1-2-11-10(7-8)16-14(18)13-9-4-6-19-12(9)3-5-17(11)13/h1-2,4,6-7,13H,3,5H2,(H,16,18).
What are the key properties of 5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one has a molecular weight of 382.23 g/mol, XLogP of 3.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one is sourced from PubChem (CID 79296309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).