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

C21H21N3OS — CID 137149779

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

(6R)-6-tert-butyl-2-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 137149779) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 137149779
• Molecular Formula: C21H21N3OS
• Molecular Weight: 363.49 g/mol
• Exact Mass: 363.14
• IUPAC Name: (6R)-6-tert-butyl-2-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=C3C(=O)Nc4ccccc43)c2C#N)C1
• InChI: InChI=1S/C21H21N3OS/c1-21(2,3)12-8-9-13-15(11-22)20(26-17(13)10-12)24-18-14-6-4-5-7-16(14)23-19(18)25/h4-7,12H,8-10H2,1-3H3,(H,23,24,25)/t12-/m1/s1
• InChIKey: HWXDODRSWKMZDS-GFCCVEGCSA-N
• XLogP: 4.84
• TPSA: 65.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.49
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
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-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-6-tert-butyl-2-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 137149779) is (6R)-6-tert-butyl-2-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@@H]1CCc2c(sc(N=C3C(=O)Nc4ccccc43)c2C#N)C1.

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

The InChIKey is HWXDODRSWKMZDS-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-21(2,3)12-8-9-13-15(11-22)20(26-17(13)10-12)24-18-14-6-4-5-7-16(14)23-19(18)25/h4-7,12H,8-10H2,1-3H3,(H,23,24,25)/t12-/m1/s1.

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

(6R)-6-tert-butyl-2-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 363.49 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(2-oxo-1H-indol-3-ylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 137149779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).