3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol

C23H21N3OS — CID 91965762

About 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol

3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol (PubChem CID 91965762) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol.

Molecular Properties

• Compound Name: 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
• PubChem CID: 91965762
• Molecular Formula: C23H21N3OS
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.14
• IUPAC Name: 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
• SMILES: Oc1cccc(Nc2nc(Cc3ccccc3)nc3sc4c(c23)CCCC4)c1
• InChI: InChI=1S/C23H21N3OS/c27-17-10-6-9-16(14-17)24-22-21-18-11-4-5-12-19(18)28-23(21)26-20(25-22)13-15-7-2-1-3-8-15/h1-3,6-10,14,27H,4-5,11-13H2,(H,24,25,26)
• InChIKey: BQMMJSKHHQJTNG-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.51
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol?

The IUPAC name of 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol (CID 91965762) is 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol.

What is the SMILES notation for 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol?

The canonical SMILES for 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol is Oc1cccc(Nc2nc(Cc3ccccc3)nc3sc4c(c23)CCCC4)c1.

What is the InChIKey of 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol?

The InChIKey is BQMMJSKHHQJTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c27-17-10-6-9-16(14-17)24-22-21-18-11-4-5-12-19(18)28-23(21)26-20(25-22)13-15-7-2-1-3-8-15/h1-3,6-10,14,27H,4-5,11-13H2,(H,24,25,26).

What are the key properties of 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol?

3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol has a molecular weight of 387.51 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol is sourced from PubChem (CID 91965762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).