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

C28H28FIN2O2S — CID 126088120

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

(6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126088120) has the molecular formula C28H28FIN2O2S and a molecular weight of 602.51 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126088120
• Molecular Formula: C28H28FIN2O2S
• Molecular Weight: 602.51 g/mol
• Exact Mass: 602.09
• IUPAC Name: (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: COc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C28H28FIN2O2S/c1-28(2,3)19-9-10-20-21(14-31)27(35-25(20)13-19)32-15-17-11-23(30)26(24(12-17)33-4)34-16-18-7-5-6-8-22(18)29/h5-8,11-12,15,19H,9-10,13,16H2,1-4H3/t19-/m0/s1
• InChIKey: OISADRGIHLLCTK-IBGZPJMESA-N
• XLogP: 7.85
• TPSA: 54.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.51
LogP ≤ 5	7.85
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 (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126088120) is (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(I)c1OCc1ccccc1F.

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

The InChIKey is OISADRGIHLLCTK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28FIN2O2S/c1-28(2,3)19-9-10-20-21(14-31)27(35-25(20)13-19)32-15-17-11-23(30)26(24(12-17)33-4)34-16-18-7-5-6-8-22(18)29/h5-8,11-12,15,19H,9-10,13,16H2,1-4H3/t19-/m0/s1.

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

(6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 602.51 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126088120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).