3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

C24H28N4O3S — CID 44586653

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)NC3c4ccccc4SC3C2=O)CC1
InChIInChI=1S/C24H28N4O3S/c1-31-19-9-4-3-8-18(19)27-15-13-26(14-16-27)11-6-12-28-23(29)22-21(25-24(28)30)17-7-2-5-10-20(17)32-22/h2-5,7-10,21-22H,6,11-16H2,1H3,(H,25,30)
InChIKeyDPQUATRKCICZPZ-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.97
Rot. Bonds6

About 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 44586653) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID44586653
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)NC3c4ccccc4SC3C2=O)CC1
InChIInChI=1S/C24H28N4O3S/c1-31-19-9-4-3-8-18(19)27-15-13-26(14-16-27)11-6-12-28-23(29)22-21(25-24(28)30)17-7-2-5-10-20(17)32-22/h2-5,7-10,21-22H,6,11-16H2,1H3,(H,25,30)
InChIKeyDPQUATRKCICZPZ-UHFFFAOYSA-N
XLogP2.97
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

CID 9890547
CID 9890547
CID 9891167
CID 9891167
CID 9847196
CID 9847196
CID 9847845
CID 9847845
CID 9891166
CID 9891166
CID 44586445
CID 44586445
CID 44586524
CID 44586524
CID 44586084
CID 44586084
CID 44586328
CID 44586328
CID 44586446
CID 44586446
CID 44586447
CID 44586447
CID 44586448
CID 44586448

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 44586653) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(CCCN2C(=O)NC3c4ccccc4SC3C2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DPQUATRKCICZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-31-19-9-4-3-8-18(19)27-15-13-26(14-16-27)11-6-12-28-23(29)22-21(25-24(28)30)17-7-2-5-10-20(17)32-22/h2-5,7-10,21-22H,6,11-16H2,1H3,(H,25,30).
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 452.58 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 44586653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).