1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol

C23H30N2O3S — CID 3030162

About 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol

1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 3030162) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
• PubChem CID: 3030162
• Molecular Formula: C23H30N2O3S
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.20
• IUPAC Name: 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
• SMILES: COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCCS3)CC1
• InChI: InChI=1S/C23H30N2O3S/c1-27-22-7-3-2-6-21(22)25-12-10-24(11-13-25)16-19(26)17-28-20-8-9-23-18(15-20)5-4-14-29-23/h2-3,6-9,15,19,26H,4-5,10-14,16-17H2,1H3
• InChIKey: SEYILMOGBCMVEP-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?

The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 3030162) is 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCCS3)CC1.

What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?

The InChIKey is SEYILMOGBCMVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-27-22-7-3-2-6-21(22)25-12-10-24(11-13-25)16-19(26)17-28-20-8-9-23-18(15-20)5-4-14-29-23/h2-3,6-9,15,19,26H,4-5,10-14,16-17H2,1H3.

What are the key properties of 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?

1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 414.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-thiochromen-6-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 3030162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).