1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione

C24H17N3O2S — CID 3758659

About 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione

1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione (PubChem CID 3758659) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione
• PubChem CID: 3758659
• Molecular Formula: C24H17N3O2S
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.10
• IUPAC Name: 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione
• SMILES: O=C1c2ccccc2C(=O)c2c(Nc3ncnc4sc5c(c34)CCCC5)cccc21
• InChI: InChI=1S/C24H17N3O2S/c28-21-13-6-1-2-7-14(13)22(29)19-16(21)9-5-10-17(19)27-23-20-15-8-3-4-11-18(15)30-24(20)26-12-25-23/h1-2,5-7,9-10,12H,3-4,8,11H2,(H,25,26,27)
• InChIKey: HASSBHCWCYVITQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione?

The IUPAC name of 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione (CID 3758659) is 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione.

What is the SMILES notation for 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione?

The canonical SMILES for 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Nc3ncnc4sc5c(c34)CCCC5)cccc21.

What is the InChIKey of 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione?

The InChIKey is HASSBHCWCYVITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S/c28-21-13-6-1-2-7-14(13)22(29)19-16(21)9-5-10-17(19)27-23-20-15-8-3-4-11-18(15)30-24(20)26-12-25-23/h1-2,5-7,9-10,12H,3-4,8,11H2,(H,25,26,27).

What are the key properties of 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione?

1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione has a molecular weight of 411.49 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)anthracene-9,10-dione is sourced from PubChem (CID 3758659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).