(6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H30I2N2O2S — CID 126095966

About (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126095966) has the molecular formula C29H30I2N2O2S and a molecular weight of 724.45 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126095966
• Molecular Formula: C29H30I2N2O2S
• Molecular Weight: 724.45 g/mol
• Exact Mass: 724.01
• IUPAC Name: (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C=CCOc1c(I)cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1I
• InChI: InChI=1S/C29H30I2N2O2S/c1-5-13-35-26-22(30)14-18(15-23(26)31)17-32-28-25(27(34)33-20-9-7-6-8-10-20)21-12-11-19(29(2,3)4)16-24(21)36-28/h5-10,14-15,17,19H,1,11-13,16H2,2-4H3,(H,33,34)/t19-/m0/s1
• InChIKey: NGONTJSSIFJQTF-IBGZPJMESA-N
• XLogP: 8.68
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.45
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126095966) is (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCOc1c(I)cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1I.

What is the InChIKey of (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is NGONTJSSIFJQTF-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30I2N2O2S/c1-5-13-35-26-22(30)14-18(15-23(26)31)17-32-28-25(27(34)33-20-9-7-6-8-10-20)21-12-11-19(29(2,3)4)16-24(21)36-28/h5-10,14-15,17,19H,1,11-13,16H2,2-4H3,(H,33,34)/t19-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 724.45 g/mol, XLogP of 8.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126095966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).