3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione

C15H16N2O2S2 — CID 722190

IUPAC3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione
SMILESCC(=O)C(Sc1ncnc2sc3c(c12)CCCC3)C(C)=O
InChIInChI=1S/C15H16N2O2S2/c1-8(18)13(9(2)19)21-15-12-10-5-3-4-6-11(10)20-14(12)16-7-17-15/h7,13H,3-6H2,1-2H3
InChIKeyADBTYBLDBHWAAR-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.21
Rot. Bonds4

About 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione

3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione (PubChem CID 722190) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione
PubChem CID722190
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione
SMILESCC(=O)C(Sc1ncnc2sc3c(c12)CCCC3)C(C)=O
InChIInChI=1S/C15H16N2O2S2/c1-8(18)13(9(2)19)21-15-12-10-5-3-4-6-11(10)20-14(12)16-7-17-15/h7,13H,3-6H2,1-2H3
InChIKeyADBTYBLDBHWAAR-UHFFFAOYSA-N
XLogP3.21
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione with MolForge

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Related Compounds

5,6,7,8-Tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidin-4-amine
CID 258149
Ttp 22
CID 1536915
Methyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 856427
5,6-Dimethyl-4-(methylsulfanyl)thieno[2,3-D]pyrimidine
CID 865968
2-({5-Phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid
CID 724891
2-((6-Phenylthieno(2,3-d)pyrimidin-4-yl)sulfanyl)acetic acid
CID 725214
3-Chloro-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene
CID 699515
2-[5-Methyl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
CID 156016543
2-((5-(4-Methylphenyl)thieno(2,3-d)pyrimidin-4-yl)thio)acetic acid
CID 744736
2-((5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetic acid
CID 746456
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 859560
2-(5,6-dimethylthiopheno[3,2-e]pyrimidin-4-ylthio)-N,N-diethylacetamide
CID 865962

Frequently Asked Questions

What is the IUPAC name of 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione?
The IUPAC name of 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione (CID 722190) is 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione.
What is the SMILES notation for 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione?
The canonical SMILES for 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione is CC(=O)C(Sc1ncnc2sc3c(c12)CCCC3)C(C)=O.
What is the InChIKey of 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione?
The InChIKey is ADBTYBLDBHWAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-8(18)13(9(2)19)21-15-12-10-5-3-4-6-11(10)20-14(12)16-7-17-15/h7,13H,3-6H2,1-2H3.
What are the key properties of 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione?
3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione has a molecular weight of 320.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)pentane-2,4-dione is sourced from PubChem (CID 722190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).