3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H16N2O4S2 — CID 17334027

IUPAC3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(c1ccc2c(c1)OCCO2)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H16N2O4S2/c22-17(10-5-6-12-13(9-10)25-8-7-24-12)21-18(23)15-11-3-1-2-4-14(11)27-16(15)20-19(21)26/h5-6,9H,1-4,7-8H2,(H,20,26)
InChIKeyKDHSFQOFQQLUCY-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.46
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 17334027) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID17334027
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(c1ccc2c(c1)OCCO2)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H16N2O4S2/c22-17(10-5-6-12-13(9-10)25-8-7-24-12)21-18(23)15-11-3-1-2-4-14(11)27-16(15)20-19(21)26/h5-6,9H,1-4,7-8H2,(H,20,26)
InChIKeyKDHSFQOFQQLUCY-UHFFFAOYSA-N
XLogP3.46
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 17334027) is 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(c1ccc2c(c1)OCCO2)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KDHSFQOFQQLUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c22-17(10-5-6-12-13(9-10)25-8-7-24-12)21-18(23)15-11-3-1-2-4-14(11)27-16(15)20-19(21)26/h5-6,9H,1-4,7-8H2,(H,20,26).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 400.48 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17334027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).