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

C24H28N4O3S — CID 44586573

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCN2C(=O)C3Sc4ccccc4C3N(C)C2=O)CC1
InChIInChI=1S/C24H28N4O3S/c1-25-21-17-7-3-6-10-20(17)32-22(21)23(29)28(24(25)30)16-13-26-11-14-27(15-12-26)18-8-4-5-9-19(18)31-2/h3-10,21-22H,11-16H2,1-2H3
InChIKeyUULVUZIVDWPSAQ-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.93
Rot. Bonds5

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

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 44586573) 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]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID44586573
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCN2C(=O)C3Sc4ccccc4C3N(C)C2=O)CC1
InChIInChI=1S/C24H28N4O3S/c1-25-21-17-7-3-6-10-20(17)32-22(21)23(29)28(24(25)30)16-13-26-11-14-27(15-12-26)18-8-4-5-9-19(18)31-2/h3-10,21-22H,11-16H2,1-2H3
InChIKeyUULVUZIVDWPSAQ-UHFFFAOYSA-N
XLogP2.93
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(CCN2C(=O)C3Sc4ccccc4C3N(C)C2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is UULVUZIVDWPSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-25-21-17-7-3-6-10-20(17)32-22(21)23(29)28(24(25)30)16-13-26-11-14-27(15-12-26)18-8-4-5-9-19(18)31-2/h3-10,21-22H,11-16H2,1-2H3.
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 452.58 g/mol, XLogP of 2.93, 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]-1-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 44586573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).