3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one

C19H18N2O4S — CID 146681426

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one
SMILESO=c1cc(N2CCNCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12
InChIInChI=1S/C19H18N2O4S/c22-14-10-17(21-5-3-20-4-6-21)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11,20H,3-8H2
InChIKeyQRWUATIRJXRWLX-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.70
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one (PubChem CID 146681426) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one
PubChem CID146681426
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one
SMILESO=c1cc(N2CCNCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12
InChIInChI=1S/C19H18N2O4S/c22-14-10-17(21-5-3-20-4-6-21)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11,20H,3-8H2
InChIKeyQRWUATIRJXRWLX-UHFFFAOYSA-N
XLogP2.70
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one (CID 146681426) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one is O=c1cc(N2CCNCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one?
The InChIKey is QRWUATIRJXRWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c22-14-10-17(21-5-3-20-4-6-21)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11,20H,3-8H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one has a molecular weight of 370.43 g/mol, XLogP of 2.70, 2 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-benzodioxin-6-yl)-5-piperazin-1-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 146681426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).