(6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C28H24ClFN4OS — CID 126205901

About (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126205901) has the molecular formula C28H24ClFN4OS and a molecular weight of 519.05 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126205901
• Molecular Formula: C28H24ClFN4OS
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.13
• IUPAC Name: (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3c(Oc4nc(Cl)ncc4F)ccc4ccccc34)c2C#N)C1
• InChI: InChI=1S/C28H24ClFN4OS/c1-28(2,3)17-9-10-19-20(13-31)26(36-24(19)12-17)32-14-21-18-7-5-4-6-16(18)8-11-23(21)35-25-22(30)15-33-27(29)34-25/h4-8,11,14-15,17H,9-10,12H2,1-3H3/t17-/m1/s1
• InChIKey: QAYBUZFAQYPKMM-QGZVFWFLSA-N
• XLogP: 8.05
• TPSA: 71.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126205901) is (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3c(Oc4nc(Cl)ncc4F)ccc4ccccc34)c2C#N)C1.

What is the InChIKey of (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is QAYBUZFAQYPKMM-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24ClFN4OS/c1-28(2,3)17-9-10-19-20(13-31)26(36-24(19)12-17)32-14-21-18-7-5-4-6-16(18)8-11-23(21)35-25-22(30)15-33-27(29)34-25/h4-8,11,14-15,17H,9-10,12H2,1-3H3/t17-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 519.05 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126205901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).