ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H20BrNO4S — CID 1007800

About ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1007800) has the molecular formula C22H20BrNO4S and a molecular weight of 474.38 g/mol. Its IUPAC name is ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 1007800
• Molecular Formula: C22H20BrNO4S
• Molecular Weight: 474.38 g/mol
• Exact Mass: 473.03
• IUPAC Name: ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CC[C@@H](c1ccccc1)C2
• InChI: InChI=1S/C22H20BrNO4S/c1-2-27-22(26)19-15-9-8-14(13-6-4-3-5-7-13)12-17(15)29-21(19)24-20(25)16-10-11-18(23)28-16/h3-7,10-11,14H,2,8-9,12H2,1H3,(H,24,25)/t14-/m1/s1
• InChIKey: WPUXCLCJMXPIOG-CQSZACIVSA-N
• XLogP: 5.81
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.38
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1007800) is ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CC[C@@H](c1ccccc1)C2.

What is the InChIKey of ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WPUXCLCJMXPIOG-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20BrNO4S/c1-2-27-22(26)19-15-9-8-14(13-6-4-3-5-7-13)12-17(15)29-21(19)24-20(25)16-10-11-18(23)28-16/h3-7,10-11,14H,2,8-9,12H2,1H3,(H,24,25)/t14-/m1/s1.

What are the key properties of ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 474.38 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1007800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).