1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol

C25H33ClN4O3S — CID 10185622

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

1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol (PubChem CID 10185622) has the molecular formula C25H33ClN4O3S and a molecular weight of 505.08 g/mol. Its IUPAC name is 1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol
• PubChem CID: 10185622
• Molecular Formula: C25H33ClN4O3S
• Molecular Weight: 505.08 g/mol
• Exact Mass: 504.20
• IUPAC Name: 1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol
• SMILES: COc1ccc(CNc2nc(CN(CC(C)O)CC(C)O)nc3sc4c(c23)CCCC4)cc1Cl
• InChI: InChI=1S/C25H33ClN4O3S/c1-15(31)12-30(13-16(2)32)14-22-28-24(27-11-17-8-9-20(33-3)19(26)10-17)23-18-6-4-5-7-21(18)34-25(23)29-22/h8-10,15-16,31-32H,4-7,11-14H2,1-3H3,(H,27,28,29)
• InChIKey: AKLDGVZNQJURES-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 90.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.08
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol (CID 10185622) is 1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol.

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

The canonical SMILES for 1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol is COc1ccc(CNc2nc(CN(CC(C)O)CC(C)O)nc3sc4c(c23)CCCC4)cc1Cl.

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

The InChIKey is AKLDGVZNQJURES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3S/c1-15(31)12-30(13-16(2)32)14-22-28-24(27-11-17-8-9-20(33-3)19(26)10-17)23-18-6-4-5-7-21(18)34-25(23)29-22/h8-10,15-16,31-32H,4-7,11-14H2,1-3H3,(H,27,28,29).

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

1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol has a molecular weight of 505.08 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol is sourced from PubChem (CID 10185622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).