methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C31H24N2O5S — CID 19228443

About methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19228443) has the molecular formula C31H24N2O5S and a molecular weight of 536.61 g/mol. Its IUPAC name is methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• PubChem CID: 19228443
• Molecular Formula: C31H24N2O5S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.14
• IUPAC Name: methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C31H24N2O5S/c1-38-31(37)26-25(21-11-10-18-6-2-3-7-20(18)16-21)17-39-28(26)32-27(34)19-12-14-22(15-13-19)33-29(35)23-8-4-5-9-24(23)30(33)36/h4-5,8-17H,2-3,6-7H2,1H3,(H,32,34)
• InChIKey: OYRPUIYXAHIERR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19228443) is methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The InChIKey is OYRPUIYXAHIERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O5S/c1-38-31(37)26-25(21-11-10-18-6-2-3-7-20(18)16-21)17-39-28(26)32-27(34)19-12-14-22(15-13-19)33-29(35)23-8-4-5-9-24(23)30(33)36/h4-5,8-17H,2-3,6-7H2,1H3,(H,32,34).

What are the key properties of methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19228443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).