potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate

C17H15KN4O2S2 — CID 44789199

IUPACpotassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
SMILESCC(=O)Nc1ccc(-n2c([S-])nc3sc4c(c3c2=O)CCCC4)nc1.[K+]
InChIInChI=1S/C17H16N4O2S2.K/c1-9(22)19-10-6-7-13(18-8-10)21-16(23)14-11-4-2-3-5-12(11)25-15(14)20-17(21)24;/h6-8H,2-5H2,1H3,(H,19,22)(H,20,24);/q;+1/p-1
InChIKeyMDYIJIUKJUTJQQ-UHFFFAOYSA-M
MW410.57 g/mol
LogP-0.41
Rot. Bonds2

About potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate

potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate (PubChem CID 44789199) has the molecular formula C17H15KN4O2S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate.

Molecular Properties

Compound Namepotassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
PubChem CID44789199
Molecular FormulaC17H15KN4O2S2
Molecular Weight410.57 g/mol
Exact Mass410.03
IUPAC Namepotassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
SMILESCC(=O)Nc1ccc(-n2c([S-])nc3sc4c(c3c2=O)CCCC4)nc1.[K+]
InChIInChI=1S/C17H16N4O2S2.K/c1-9(22)19-10-6-7-13(18-8-10)21-16(23)14-11-4-2-3-5-12(11)25-15(14)20-17(21)24;/h6-8H,2-5H2,1H3,(H,19,22)(H,20,24);/q;+1/p-1
InChIKeyMDYIJIUKJUTJQQ-UHFFFAOYSA-M
XLogP-0.41
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The IUPAC name of potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate (CID 44789199) is potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate.
What is the SMILES notation for potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The canonical SMILES for potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate is CC(=O)Nc1ccc(-n2c([S-])nc3sc4c(c3c2=O)CCCC4)nc1.[K+].
What is the InChIKey of potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The InChIKey is MDYIJIUKJUTJQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N4O2S2.K/c1-9(22)19-10-6-7-13(18-8-10)21-16(23)14-11-4-2-3-5-12(11)25-15(14)20-17(21)24;/h6-8H,2-5H2,1H3,(H,19,22)(H,20,24);/q;+1/p-1.
What are the key properties of potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate has a molecular weight of 410.57 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(5-acetamido-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate is sourced from PubChem (CID 44789199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).