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

C25H30N4O3S — CID 44586744

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)C3Sc4ccccc4C3N(C)C2=O)CC1
InChIInChI=1S/C25H30N4O3S/c1-26-22-18-8-3-6-11-21(18)33-23(22)24(30)29(25(26)31)13-7-12-27-14-16-28(17-15-27)19-9-4-5-10-20(19)32-2/h3-6,8-11,22-23H,7,12-17H2,1-2H3
InChIKeyASDTZHOGJXDOAQ-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.32
Rot. Bonds6

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

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 44586744) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID44586744
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)C3Sc4ccccc4C3N(C)C2=O)CC1
InChIInChI=1S/C25H30N4O3S/c1-26-22-18-8-3-6-11-21(18)33-23(22)24(30)29(25(26)31)13-7-12-27-14-16-28(17-15-27)19-9-4-5-10-20(19)32-2/h3-6,8-11,22-23H,7,12-17H2,1-2H3
InChIKeyASDTZHOGJXDOAQ-UHFFFAOYSA-N
XLogP3.32
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 44586744) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(CCCN2C(=O)C3Sc4ccccc4C3N(C)C2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ASDTZHOGJXDOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-26-22-18-8-3-6-11-21(18)33-23(22)24(30)29(25(26)31)13-7-12-27-14-16-28(17-15-27)19-9-4-5-10-20(19)32-2/h3-6,8-11,22-23H,7,12-17H2,1-2H3.
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 466.61 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 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]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 44586744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).