2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C26H23N5S — CID 155535362

About 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 155535362) has the molecular formula C26H23N5S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155535362
• Molecular Formula: C26H23N5S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.17
• IUPAC Name: 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: C/C(=N\Nc1nc(-c2c[nH]c3ccccc23)nc2sc3c(c12)CCCC3)c1ccccc1
• InChI: InChI=1S/C26H23N5S/c1-16(17-9-3-2-4-10-17)30-31-25-23-19-12-6-8-14-22(19)32-26(23)29-24(28-25)20-15-27-21-13-7-5-11-18(20)21/h2-5,7,9-11,13,15,27H,6,8,12,14H2,1H3,(H,28,29,31)/b30-16+
• InChIKey: DYVYXXUTHSOTBD-OKCVXOCRSA-N
• XLogP: 6.55
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 155535362) is 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C/C(=N\Nc1nc(-c2c[nH]c3ccccc23)nc2sc3c(c12)CCCC3)c1ccccc1.

What is the InChIKey of 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is DYVYXXUTHSOTBD-OKCVXOCRSA-N. The full InChI is InChI=1S/C26H23N5S/c1-16(17-9-3-2-4-10-17)30-31-25-23-19-12-6-8-14-22(19)32-26(23)29-24(28-25)20-15-27-21-13-7-5-11-18(20)21/h2-5,7,9-11,13,15,27H,6,8,12,14H2,1H3,(H,28,29,31)/b30-16+.

What are the key properties of 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 437.57 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155535362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).