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

C24H28N4O3S — CID 44586487

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CN2C(=O)NC3c4ccccc4SC3C2=O)CC1
InChIInChI=1S/C24H28N4O3S/c1-16(26-11-13-27(14-12-26)18-8-4-5-9-19(18)31-2)15-28-23(29)22-21(25-24(28)30)17-7-3-6-10-20(17)32-22/h3-10,16,21-22H,11-15H2,1-2H3,(H,25,30)
InChIKeyZSFSLJPKAANIKP-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.97
Rot. Bonds5

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

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 44586487) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID44586487
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(C)CN2C(=O)NC3c4ccccc4SC3C2=O)CC1
InChIInChI=1S/C24H28N4O3S/c1-16(26-11-13-27(14-12-26)18-8-4-5-9-19(18)31-2)15-28-23(29)22-21(25-24(28)30)17-7-3-6-10-20(17)32-22/h3-10,16,21-22H,11-15H2,1-2H3,(H,25,30)
InChIKeyZSFSLJPKAANIKP-UHFFFAOYSA-N
XLogP2.97
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[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-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 44586487) is 3-[2-[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-[2-[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-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(C(C)CN2C(=O)NC3c4ccccc4SC3C2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZSFSLJPKAANIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-16(26-11-13-27(14-12-26)18-8-4-5-9-19(18)31-2)15-28-23(29)22-21(25-24(28)30)17-7-3-6-10-20(17)32-22/h3-10,16,21-22H,11-15H2,1-2H3,(H,25,30).
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-[2-[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, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[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 44586487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).