3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H22N4O5S — CID 3236531

IUPAC3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N4O5S/c26-18(3-5-25-20(27)19-15(4-10-31-19)22-21(25)28)24-8-6-23(7-9-24)12-14-1-2-16-17(11-14)30-13-29-16/h1-2,4,10-11H,3,5-9,12-13H2,(H,22,28)
InChIKeyIVNQZWDCESWYQG-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.21
Rot. Bonds5

About 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 3236531) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID3236531
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N4O5S/c26-18(3-5-25-20(27)19-15(4-10-31-19)22-21(25)28)24-8-6-23(7-9-24)12-14-1-2-16-17(11-14)30-13-29-16/h1-2,4,10-11H,3,5-9,12-13H2,(H,22,28)
InChIKeyIVNQZWDCESWYQG-UHFFFAOYSA-N
XLogP1.21
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 3236531) is 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is IVNQZWDCESWYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c26-18(3-5-25-20(27)19-15(4-10-31-19)22-21(25)28)24-8-6-23(7-9-24)12-14-1-2-16-17(11-14)30-13-29-16/h1-2,4,10-11H,3,5-9,12-13H2,(H,22,28).
What are the key properties of 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 442.50 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3236531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).