3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one

C24H28N4O2S — CID 44586084

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(CCN2C(=O)C3Sc4ccccc4C3N=C2C)CC1
InChIInChI=1S/C24H28N4O2S/c1-17-25-22-18-7-3-6-10-21(18)31-23(22)24(29)28(17)16-13-26-11-14-27(15-12-26)19-8-4-5-9-20(19)30-2/h3-10,22-23H,11-16H2,1-2H3
InChIKeyYTUVCBHWXNZHCJ-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.29
Rot. Bonds5

About 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 44586084) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID44586084
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(CCN2C(=O)C3Sc4ccccc4C3N=C2C)CC1
InChIInChI=1S/C24H28N4O2S/c1-17-25-22-18-7-3-6-10-21(18)31-23(22)24(29)28(17)16-13-26-11-14-27(15-12-26)19-8-4-5-9-20(19)30-2/h3-10,22-23H,11-16H2,1-2H3
InChIKeyYTUVCBHWXNZHCJ-UHFFFAOYSA-N
XLogP3.29
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 44420428
3-[2-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 44586086
3-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586328
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586486
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586487
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586573
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586574
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586653
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 44586654
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
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5,9b-dihydro-4aH-pyrimido[5,4-b]indol-4-one
CID 44586747
1-[4-(2-Methoxyphenyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 2862855

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 44586084) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one is COc1ccccc1N1CCN(CCN2C(=O)C3Sc4ccccc4C3N=C2C)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is YTUVCBHWXNZHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-25-22-18-7-3-6-10-21(18)31-23(22)24(29)28(17)16-13-26-11-14-27(15-12-26)19-8-4-5-9-20(19)30-2/h3-10,22-23H,11-16H2,1-2H3.
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 436.58 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 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]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 44586084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).