methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H24Cl4N2O7S — CID 99656320

About methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 99656320) has the molecular formula C30H24Cl4N2O7S and a molecular weight of 698.41 g/mol. Its IUPAC name is methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 99656320
• Molecular Formula: C30H24Cl4N2O7S
• Molecular Weight: 698.41 g/mol
• Exact Mass: 696.01
• IUPAC Name: methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16+/m0/s1
• InChIKey: BBWKPJHTDIIOPM-XJKSGUPXSA-N
• XLogP: 6.66
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.41
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 99656320) is methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)sc2c1CC[C@H](C)C2.

What is the InChIKey of methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is BBWKPJHTDIIOPM-XJKSGUPXSA-N. The full InChI is InChI=1S/C30H24Cl4N2O7S/c1-13-8-9-15-17(10-13)44-26(19(15)30(41)42-2)35-18(37)12-43-29(40)16(11-14-6-4-3-5-7-14)36-27(38)20-21(28(36)39)23(32)25(34)24(33)22(20)31/h3-7,13,16H,8-12H2,1-2H3,(H,35,37)/t13-,16+/m0/s1.

What are the key properties of methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 698.41 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-6-methyl-2-[[2-[(2R)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 99656320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).