3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one

C24H27ClN4O2S — CID 44586086

IUPAC3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCN2C(=O)C3Sc4ccccc4C3N=C2C)CC1
InChIInChI=1S/C24H27ClN4O2S/c1-16-26-22-18-5-3-4-6-21(18)32-23(22)24(30)29(16)14-11-27-9-12-28(13-10-27)19-15-17(25)7-8-20(19)31-2/h3-8,15,22-23H,9-14H2,1-2H3
InChIKeyGXIHDCBHBVUTQG-UHFFFAOYSA-N
MW471.03 g/mol
LogP3.95
Rot. Bonds5

About 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 44586086) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 3-[2-[4-(5-chloro-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-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID44586086
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC Name3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCN2C(=O)C3Sc4ccccc4C3N=C2C)CC1
InChIInChI=1S/C24H27ClN4O2S/c1-16-26-22-18-5-3-4-6-21(18)32-23(22)24(30)29(16)14-11-27-9-12-28(13-10-27)19-15-17(25)7-8-20(19)31-2/h3-8,15,22-23H,9-14H2,1-2H3
InChIKeyGXIHDCBHBVUTQG-UHFFFAOYSA-N
XLogP3.95
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-chloro-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-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 44586086) is 3-[2-[4-(5-chloro-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-(5-chloro-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-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one is COc1ccc(Cl)cc1N1CCN(CCN2C(=O)C3Sc4ccccc4C3N=C2C)CC1.
What is the InChIKey of 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is GXIHDCBHBVUTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-16-26-22-18-5-3-4-6-21(18)32-23(22)24(30)29(16)14-11-27-9-12-28(13-10-27)19-15-17(25)7-8-20(19)31-2/h3-8,15,22-23H,9-14H2,1-2H3.
What are the key properties of 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 471.03 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 44586086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).