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

C22H24N4O5S — CID 3243630

IUPAC3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H24N4O5S/c27-19(2-1-6-26-21(28)20-16(5-11-32-20)23-22(26)29)25-9-7-24(8-10-25)13-15-3-4-17-18(12-15)31-14-30-17/h3-5,11-12H,1-2,6-10,13-14H2,(H,23,29)
InChIKeyJGGMCPVYKPEFCX-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.60
Rot. Bonds6

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

3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 3243630) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID3243630
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H24N4O5S/c27-19(2-1-6-26-21(28)20-16(5-11-32-20)23-22(26)29)25-9-7-24(8-10-25)13-15-3-4-17-18(12-15)31-14-30-17/h3-5,11-12H,1-2,6-10,13-14H2,(H,23,29)
InChIKeyJGGMCPVYKPEFCX-UHFFFAOYSA-N
XLogP1.60
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2H-1,3-Benzodioxol-5-YL)methyl]-4-{1-[(2-cyanophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL}butanamide
CID 15989047
2-(1,3-Benzodioxol-5-yl)-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 660488
3-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl}thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 3236531
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-oxo-2-thioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)pentanamide
CID 3707602
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)acetamide
CID 6619110
6-(2,4-diketo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-piperonyl-hexanamide
CID 11957285
4-{[1-({[(2,3-dimethoxyphenyl)methyl]carbamoyl}methyl)-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl]methyl}-N-propylcyclohexane-1-carboxamide
CID 15988498
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-{1-[(2-fluorophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL}propanamide
CID 15989000
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(1-{[(2-methylphenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)propanamide
CID 15989020
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(1-{[(5-chloro-2-methylphenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)propanamide
CID 15989022
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(1-{[(2,4-dimethylphenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)propanamide
CID 15989024
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{5,6-dimethyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-1-yl}acetamide
CID 15989050

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 3243630) is 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is JGGMCPVYKPEFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c27-19(2-1-6-26-21(28)20-16(5-11-32-20)23-22(26)29)25-9-7-24(8-10-25)13-15-3-4-17-18(12-15)31-14-30-17/h3-5,11-12H,1-2,6-10,13-14H2,(H,23,29).
What are the key properties of 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 456.52 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3243630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).