sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate

C13H13N2NaOS2 — CID 21238616

IUPACsodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
SMILESC=CCn1c([S-])nc2sc3c(c2c1=O)CCCC3.[Na+]
InChIInChI=1S/C13H14N2OS2.Na/c1-2-7-15-12(16)10-8-5-3-4-6-9(8)18-11(10)14-13(15)17;/h2H,1,3-7H2,(H,14,17);/q;+1/p-1
InChIKeySDQPELJPZNTSNR-UHFFFAOYSA-M
MW300.38 g/mol
LogP-0.57
Rot. Bonds2

About sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate

sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate (PubChem CID 21238616) has the molecular formula C13H13N2NaOS2 and a molecular weight of 300.38 g/mol. Its IUPAC name is sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate.

Molecular Properties

Compound Namesodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
PubChem CID21238616
Molecular FormulaC13H13N2NaOS2
Molecular Weight300.38 g/mol
Exact Mass300.04
IUPAC Namesodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
SMILESC=CCn1c([S-])nc2sc3c(c2c1=O)CCCC3.[Na+]
InChIInChI=1S/C13H14N2OS2.Na/c1-2-7-15-12(16)10-8-5-3-4-6-9(8)18-11(10)14-13(15)17;/h2H,1,3-7H2,(H,14,17);/q;+1/p-1
InChIKeySDQPELJPZNTSNR-UHFFFAOYSA-M
XLogP-0.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5125052
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
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
methyl 3-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]butanoate
CID 75792251
2-(2-propan-2-yloxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112783202
10-[(1S)-2-oxocyclopentyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2678687
N-cyclopropyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2699652
(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-[(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
2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23968888
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
N-cyclopropyl-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]acetamide
CID 2679974

Frequently Asked Questions

What is the IUPAC name of sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The IUPAC name of sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate (CID 21238616) is sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate.
What is the SMILES notation for sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The canonical SMILES for sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate is C=CCn1c([S-])nc2sc3c(c2c1=O)CCCC3.[Na+].
What is the InChIKey of sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The InChIKey is SDQPELJPZNTSNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2OS2.Na/c1-2-7-15-12(16)10-8-5-3-4-6-9(8)18-11(10)14-13(15)17;/h2H,1,3-7H2,(H,14,17);/q;+1/p-1.
What are the key properties of sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate has a molecular weight of 300.38 g/mol, XLogP of -0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate is sourced from PubChem (CID 21238616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).