(6S)-6-tert-butyl-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C26H27ClFN3S — CID 126094821

About (6S)-6-tert-butyl-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6S)-6-tert-butyl-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126094821) has the molecular formula C26H27ClFN3S and a molecular weight of 468.04 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126094821
• Molecular Formula: C26H27ClFN3S
• Molecular Weight: 468.04 g/mol
• Exact Mass: 467.16
• IUPAC Name: (6S)-6-tert-butyl-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H27ClFN3S/c1-15-10-17(16(2)31(15)19-7-9-23(28)22(27)12-19)14-30-25-21(13-29)20-8-6-18(26(3,4)5)11-24(20)32-25/h7,9-10,12,14,18H,6,8,11H2,1-5H3/t18-/m0/s1
• InChIKey: JRQIFMBXZYSKRJ-SFHVURJKSA-N
• XLogP: 7.72
• TPSA: 41.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.04
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-6-tert-butyl-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126094821) is (6S)-6-tert-butyl-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc(F)c(Cl)c1.

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

The InChIKey is JRQIFMBXZYSKRJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27ClFN3S/c1-15-10-17(16(2)31(15)19-7-9-23(28)22(27)12-19)14-30-25-21(13-29)20-8-6-18(26(3,4)5)11-24(20)32-25/h7,9-10,12,14,18H,6,8,11H2,1-5H3/t18-/m0/s1.

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

(6S)-6-tert-butyl-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 468.04 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126094821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).