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

C23H26N4O3S — CID 44586486

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCN2C(=O)NC3c4ccccc4SC3C2=O)CC1
InChIInChI=1S/C23H26N4O3S/c1-30-18-8-4-3-7-17(18)26-13-10-25(11-14-26)12-15-27-22(28)21-20(24-23(27)29)16-6-2-5-9-19(16)31-21/h2-9,20-21H,10-15H2,1H3,(H,24,29)
InChIKeyJRTYMGUXHKIIRB-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.58
Rot. Bonds5

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

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 44586486) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID44586486
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCN2C(=O)NC3c4ccccc4SC3C2=O)CC1
InChIInChI=1S/C23H26N4O3S/c1-30-18-8-4-3-7-17(18)26-13-10-25(11-14-26)12-15-27-22(28)21-20(24-23(27)29)16-6-2-5-9-19(16)31-21/h2-9,20-21H,10-15H2,1H3,(H,24,29)
InChIKeyJRTYMGUXHKIIRB-UHFFFAOYSA-N
XLogP2.58
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.58
H-Bond Donors ≤ 51
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]-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]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 44586486) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-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]ethyl]-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]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(CCN2C(=O)NC3c4ccccc4SC3C2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is JRTYMGUXHKIIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-30-18-8-4-3-7-17(18)26-13-10-25(11-14-26)12-15-27-22(28)21-20(24-23(27)29)16-6-2-5-9-19(16)31-21/h2-9,20-21H,10-15H2,1H3,(H,24,29).
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 438.55 g/mol, XLogP of 2.58, 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]ethyl]-4a,9b-dihydro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 44586486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).