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

C26H28IN3S — CID 126088556

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

(6S)-6-tert-butyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126088556) has the molecular formula C26H28IN3S and a molecular weight of 541.50 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[1-(4-iodophenyl)-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-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126088556
• Molecular Formula: C26H28IN3S
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.10
• IUPAC Name: (6S)-6-tert-butyl-2-[[1-(4-iodophenyl)-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(I)cc1
• InChI: InChI=1S/C26H28IN3S/c1-16-12-18(17(2)30(16)21-9-7-20(27)8-10-21)15-29-25-23(14-28)22-11-6-19(26(3,4)5)13-24(22)31-25/h7-10,12,15,19H,6,11,13H2,1-5H3/t19-/m0/s1
• InChIKey: ROECQYZBOHTKSK-IBGZPJMESA-N
• XLogP: 7.53
• TPSA: 41.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	7.53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[[1-(4-iodophenyl)-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-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126088556) is (6S)-6-tert-butyl-2-[[1-(4-iodophenyl)-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-(4-iodophenyl)-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-(4-iodophenyl)-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(I)cc1.

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

The InChIKey is ROECQYZBOHTKSK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28IN3S/c1-16-12-18(17(2)30(16)21-9-7-20(27)8-10-21)15-29-25-23(14-28)22-11-6-19(26(3,4)5)13-24(22)31-25/h7-10,12,15,19H,6,11,13H2,1-5H3/t19-/m0/s1.

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

(6S)-6-tert-butyl-2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 541.50 g/mol, XLogP of 7.53, 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-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126088556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).