(6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C24H23N5O2S2 — CID 126100324

About (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126100324) has the molecular formula C24H23N5O2S2 and a molecular weight of 477.62 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126100324
• Molecular Formula: C24H23N5O2S2
• Molecular Weight: 477.62 g/mol
• Exact Mass: 477.13
• IUPAC Name: (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])ccc3Sc3ncccn3)c2C#N)C1
• InChI: InChI=1S/C24H23N5O2S2/c1-24(2,3)16-5-7-18-19(13-25)22(32-21(18)12-16)28-14-15-11-17(29(30)31)6-8-20(15)33-23-26-9-4-10-27-23/h4,6,8-11,14,16H,5,7,12H2,1-3H3/t16-/m1/s1
• InChIKey: BZGZDXXCPBRPHL-MRXNPFEDSA-N
• XLogP: 6.37
• TPSA: 105.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.62
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126100324) is (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])ccc3Sc3ncccn3)c2C#N)C1.

What is the InChIKey of (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is BZGZDXXCPBRPHL-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23N5O2S2/c1-24(2,3)16-5-7-18-19(13-25)22(32-21(18)12-16)28-14-15-11-17(29(30)31)6-8-20(15)33-23-26-9-4-10-27-23/h4,6,8-11,14,16H,5,7,12H2,1-3H3/t16-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 477.62 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126100324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).