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

C20H21N5OS2 — CID 133416273

IUPAC6-[[7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESCC(C)Cn1c(Sc2ccc(C#N)nn2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C20H21N5OS2/c1-11(2)10-25-19(26)17-14-6-4-12(3)8-15(14)27-18(17)22-20(25)28-16-7-5-13(9-21)23-24-16/h5,7,11-12H,4,6,8,10H2,1-3H3
InChIKeyVBXDODDOTFYAQF-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.05
Rot. Bonds4

About 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

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 (PubChem CID 133416273) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile
PubChem CID133416273
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC Name6-[[7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile
SMILESCC(C)Cn1c(Sc2ccc(C#N)nn2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C20H21N5OS2/c1-11(2)10-25-19(26)17-14-6-4-12(3)8-15(14)27-18(17)22-20(25)28-16-7-5-13(9-21)23-24-16/h5,7,11-12H,4,6,8,10H2,1-3H3
InChIKeyVBXDODDOTFYAQF-UHFFFAOYSA-N
XLogP4.05
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7896316
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
N-cyclopropyl-2-[[(7S)-7-methyl-3-(2-methylpropyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7896346
2-[[(7S)-7-methyl-3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 7537168
(2S)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 2579064
7-methyl-2-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24575700
N-(cyanomethyl)-2-[[7-methyl-3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 56570716
2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 5137852
3-(4-chlorophenyl)-7-methyl-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4593278
4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 7804222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cn1c(Sc2ccc(C#N)nn2)nc2sc3c(c2c1=O)CCC(C)C3.
What is the InChIKey of 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?
The InChIKey is VBXDODDOTFYAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-11(2)10-25-19(26)17-14-6-4-12(3)8-15(14)27-18(17)22-20(25)28-16-7-5-13(9-21)23-24-16/h5,7,11-12H,4,6,8,10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 411.56 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133416273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).