3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol

C23H30N4OS2 — CID 133315457

About 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol

3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol (PubChem CID 133315457) has the molecular formula C23H30N4OS2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol
• PubChem CID: 133315457
• Molecular Formula: C23H30N4OS2
• Molecular Weight: 442.65 g/mol
• Exact Mass: 442.19
• IUPAC Name: 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol
• SMILES: CN(CCCO)C1CCN(c2nc(-c3ccsc3)nc3sc4c(c23)CCCC4)CC1
• InChI: InChI=1S/C23H30N4OS2/c1-26(10-4-13-28)17-7-11-27(12-8-17)22-20-18-5-2-3-6-19(18)30-23(20)25-21(24-22)16-9-14-29-15-16/h9,14-15,17,28H,2-8,10-13H2,1H3
• InChIKey: AQYATRVAZJFKLC-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol?

The IUPAC name of 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol (CID 133315457) is 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol.

What is the SMILES notation for 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol?

The canonical SMILES for 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol is CN(CCCO)C1CCN(c2nc(-c3ccsc3)nc3sc4c(c23)CCCC4)CC1.

What is the InChIKey of 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol?

The InChIKey is AQYATRVAZJFKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS2/c1-26(10-4-13-28)17-7-11-27(12-8-17)22-20-18-5-2-3-6-19(18)30-23(20)25-21(24-22)16-9-14-29-15-16/h9,14-15,17,28H,2-8,10-13H2,1H3.

What are the key properties of 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol?

3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol has a molecular weight of 442.65 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[1-(2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 133315457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).