(6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C24H29IN2O2S — CID 126212472

About (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126212472) has the molecular formula C24H29IN2O2S and a molecular weight of 536.48 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126212472
• Molecular Formula: C24H29IN2O2S
• Molecular Weight: 536.48 g/mol
• Exact Mass: 536.10
• IUPAC Name: (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCCOc1c(I)cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC
• InChI: InChI=1S/C24H29IN2O2S/c1-6-9-29-22-19(25)10-15(11-20(22)28-5)14-27-23-18(13-26)17-8-7-16(24(2,3)4)12-21(17)30-23/h10-11,14,16H,6-9,12H2,1-5H3/t16-/m1/s1
• InChIKey: IUWBWVUHTWMUTR-MRXNPFEDSA-N
• XLogP: 6.92
• TPSA: 54.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126212472) is (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCCOc1c(I)cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC.

What is the InChIKey of (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is IUWBWVUHTWMUTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29IN2O2S/c1-6-9-29-22-19(25)10-15(11-20(22)28-5)14-27-23-18(13-26)17-8-7-16(24(2,3)4)12-21(17)30-23/h10-11,14,16H,6-9,12H2,1-5H3/t16-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 536.48 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126212472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).