6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile

C18H15N5OS2 — CID 133416266

IUPAC6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile
SMILESC=CCn1c(Sc2ccc(C#N)nn2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C18H15N5OS2/c1-2-9-23-17(24)15-12-5-3-4-6-13(12)25-16(15)20-18(23)26-14-8-7-11(10-19)21-22-14/h2,7-8H,1,3-6,9H2
InChIKeyAGHFPICOUCWDME-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.34
Rot. Bonds4

About 6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile

6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile (PubChem CID 133416266) has the molecular formula C18H15N5OS2 and a molecular weight of 381.49 g/mol. Its IUPAC name is 6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile
PubChem CID133416266
Molecular FormulaC18H15N5OS2
Molecular Weight381.49 g/mol
Exact Mass381.07
IUPAC Name6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile
SMILESC=CCn1c(Sc2ccc(C#N)nn2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C18H15N5OS2/c1-2-9-23-17(24)15-12-5-3-4-6-13(12)25-16(15)20-18(23)26-14-8-7-11(10-19)21-22-14/h2,7-8H,1,3-6,9H2
InChIKeyAGHFPICOUCWDME-UHFFFAOYSA-N
XLogP3.34
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[(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-[[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
(2R)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
CID 2589893
2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425815
2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2043450
10-(3-methylbut-2-enylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886105
2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23968888
2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130188430
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3367513
4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5125052
5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 18230924

Frequently Asked Questions

What is the IUPAC name of 6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile?
The IUPAC name of 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) is 6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile is C=CCn1c(Sc2ccc(C#N)nn2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile?
The InChIKey is AGHFPICOUCWDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS2/c1-2-9-23-17(24)15-12-5-3-4-6-13(12)25-16(15)20-18(23)26-14-8-7-11(10-19)21-22-14/h2,7-8H,1,3-6,9H2.
What are the key properties of 6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile?
6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile has a molecular weight of 381.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 133416266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).