6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile

C19H19N5OS2 — CID 133416084

IUPAC6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile
SMILESCCCCCn1c(Sc2ccc(C#N)nn2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H19N5OS2/c1-2-3-4-10-24-18(25)16-13-6-5-7-14(13)26-17(16)21-19(24)27-15-9-8-12(11-20)22-23-15/h8-9H,2-7,10H2,1H3
InChIKeyVVXFNIOXFAUCFI-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.95
Rot. Bonds6

About 6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile

6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile (PubChem CID 133416084) has the molecular formula C19H19N5OS2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile
PubChem CID133416084
Molecular FormulaC19H19N5OS2
Molecular Weight397.53 g/mol
Exact Mass397.10
IUPAC Name6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile
SMILESCCCCCn1c(Sc2ccc(C#N)nn2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H19N5OS2/c1-2-3-4-10-24-18(25)16-13-6-5-7-14(13)26-17(16)21-19(24)27-15-9-8-12(11-20)22-23-15/h8-9H,2-7,10H2,1H3
InChIKeyVVXFNIOXFAUCFI-UHFFFAOYSA-N
XLogP3.95
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile with MolForge

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Related Compounds

6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133416068
6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133416266
2-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2521129
6-[[7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133416273
6-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridine-2-carbonitrile
CID 133391788
2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-propan-2-ylacetamide
CID 7211408
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695
1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione
CID 55479640
10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 33296642
11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane
CID 145041596
N-(2-cyanoethyl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7817294
N,N-dimethyl-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 60601674

Frequently Asked Questions

What is the IUPAC name of 6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile (CID 133416084) is 6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile is CCCCCn1c(Sc2ccc(C#N)nn2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile?
The InChIKey is VVXFNIOXFAUCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS2/c1-2-3-4-10-24-18(25)16-13-6-5-7-14(13)26-17(16)21-19(24)27-15-9-8-12(11-20)22-23-15/h8-9H,2-7,10H2,1H3.
What are the key properties of 6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile?
6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile has a molecular weight of 397.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 133416084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).