(6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C25H29N3OS — CID 126390848

About (6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126390848) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126390848
• Molecular Formula: C25H29N3OS
• Molecular Weight: 419.59 g/mol
• Exact Mass: 419.20
• IUPAC Name: (6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCCCN1C(=O)C(=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc21
• InChI: InChI=1S/C25H29N3OS/c1-5-6-13-28-20-10-8-7-9-18(20)22(24(28)29)27-23-19(15-26)17-12-11-16(25(2,3)4)14-21(17)30-23/h7-10,16H,5-6,11-14H2,1-4H3/t16-/m1/s1
• InChIKey: DRQGZGVYFIVNPM-MRXNPFEDSA-N
• XLogP: 6.04
• TPSA: 56.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.59
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126390848) is (6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCCCN1C(=O)C(=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc21.

What is the InChIKey of (6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is DRQGZGVYFIVNPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-5-6-13-28-20-10-8-7-9-18(20)22(24(28)29)27-23-19(15-26)17-12-11-16(25(2,3)4)14-21(17)30-23/h7-10,16H,5-6,11-14H2,1-4H3/t16-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 419.59 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(1-butyl-2-oxoindol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126390848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).