(6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C28H24Cl2N6O2S2 — CID 126202721

About (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126202721) has the molecular formula C28H24Cl2N6O2S2 and a molecular weight of 611.58 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126202721
• Molecular Formula: C28H24Cl2N6O2S2
• Molecular Weight: 611.58 g/mol
• Exact Mass: 610.08
• IUPAC Name: (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(Sc4n[nH]c(-c5ccc(Cl)cc5Cl)n4)c([N+](=O)[O-])c3)c2C#N)C1
• InChI: InChI=1S/C28H24Cl2N6O2S2/c1-28(2,3)16-5-7-18-20(13-31)26(39-24(18)11-16)32-14-15-4-9-23(22(10-15)36(37)38)40-27-33-25(34-35-27)19-8-6-17(29)12-21(19)30/h4,6,8-10,12,14,16H,5,7,11H2,1-3H3,(H,33,34,35)/t16-/m1/s1
• InChIKey: ZRGJZZLOEJBGAI-MRXNPFEDSA-N
• XLogP: 8.67
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.58
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126202721) is (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccc(Sc4n[nH]c(-c5ccc(Cl)cc5Cl)n4)c([N+](=O)[O-])c3)c2C#N)C1.

What is the InChIKey of (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is ZRGJZZLOEJBGAI-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H24Cl2N6O2S2/c1-28(2,3)16-5-7-18-20(13-31)26(39-24(18)11-16)32-14-15-4-9-23(22(10-15)36(37)38)40-27-33-25(34-35-27)19-8-6-17(29)12-21(19)30/h4,6,8-10,12,14,16H,5,7,11H2,1-3H3,(H,33,34,35)/t16-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 611.58 g/mol, XLogP of 8.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126202721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).