1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C19H18N2O3S2 — CID 1452482

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1
InChIInChI=1S/C19H18N2O3S2/c1-10-11(2)26-19-17(10)18(20-12(3)21-19)25-9-14(22)13-4-5-15-16(8-13)24-7-6-23-15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyIFJGNOSGSQJKQM-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.36
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1452482) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1452482
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1
InChIInChI=1S/C19H18N2O3S2/c1-10-11(2)26-19-17(10)18(20-12(3)21-19)25-9-14(22)13-4-5-15-16(8-13)24-7-6-23-15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyIFJGNOSGSQJKQM-UHFFFAOYSA-N
XLogP4.36
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 1452482) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is IFJGNOSGSQJKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-10-11(2)26-19-17(10)18(20-12(3)21-19)25-9-14(22)13-4-5-15-16(8-13)24-7-6-23-15/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 386.50 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1452482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).