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

C17H17N3OS — CID 2792376

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

3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol (PubChem CID 2792376) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol.

Molecular Properties

• Compound Name: 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
• PubChem CID: 2792376
• Molecular Formula: C17H17N3OS
• Molecular Weight: 311.41 g/mol
• Exact Mass: 311.11
• IUPAC Name: 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
• SMILES: CC1CCc2c(sc3ncnc(Nc4cccc(O)c4)c23)C1
• InChI: InChI=1S/C17H17N3OS/c1-10-5-6-13-14(7-10)22-17-15(13)16(18-9-19-17)20-11-3-2-4-12(21)8-11/h2-4,8-10,21H,5-7H2,1H3,(H,18,19,20)
• InChIKey: GNZBQYUMCADFIK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.41
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol (CID 2792376) is 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol.

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

The canonical SMILES for 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol is CC1CCc2c(sc3ncnc(Nc4cccc(O)c4)c23)C1.

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

The InChIKey is GNZBQYUMCADFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-10-5-6-13-14(7-10)22-17-15(13)16(18-9-19-17)20-11-3-2-4-12(21)8-11/h2-4,8-10,21H,5-7H2,1H3,(H,18,19,20).

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

3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol has a molecular weight of 311.41 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol is sourced from PubChem (CID 2792376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).