ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate

C38H38BrN3O4S2 — CID 167174505

About ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 167174505) has the molecular formula C38H38BrN3O4S2 and a molecular weight of 744.78 g/mol. Its IUPAC name is ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 167174505
• Molecular Formula: C38H38BrN3O4S2
• Molecular Weight: 744.78 g/mol
• Exact Mass: 743.15
• IUPAC Name: ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CC4(CCN(C(=O)c5sccc5Br)CC4)C3)cc2c1C
• InChI: InChI=1S/C38H38BrN3O4S2/c1-3-45-37(44)34-26(2)29-23-28(13-14-33(29)46-34)48-42(19-15-27-9-5-4-6-10-27)32-12-8-7-11-31(32)41-24-38(25-41)17-20-40(21-18-38)36(43)35-30(39)16-22-47-35/h4-14,16,22-23H,3,15,17-21,24-25H2,1-2H3
• InChIKey: SBGOFCSKWFGLQY-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 66.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.78
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (CID 167174505) is ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CC4(CCN(C(=O)c5sccc5Br)CC4)C3)cc2c1C.

What is the InChIKey of ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is SBGOFCSKWFGLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BrN3O4S2/c1-3-45-37(44)34-26(2)29-23-28(13-14-33(29)46-34)48-42(19-15-27-9-5-4-6-10-27)32-12-8-7-11-31(32)41-24-38(25-41)17-20-40(21-18-38)36(43)35-30(39)16-22-47-35/h4-14,16,22-23H,3,15,17-21,24-25H2,1-2H3.

What are the key properties of ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?

ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 744.78 g/mol, XLogP of 9.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[7-(3-bromothiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).