ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H22BrNO5S — CID 19413485

About ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19413485) has the molecular formula C23H22BrNO5S and a molecular weight of 504.40 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19413485
• Molecular Formula: C23H22BrNO5S
• Molecular Weight: 504.40 g/mol
• Exact Mass: 503.04
• IUPAC Name: ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)sc2c1CCCC2
• InChI: InChI=1S/C23H22BrNO5S/c1-2-28-23(27)20-17-5-3-4-6-19(17)31-22(20)25-21(26)18-12-11-16(30-18)13-29-15-9-7-14(24)8-10-15/h7-12H,2-6,13H2,1H3,(H,25,26)
• InChIKey: HOKVQUQTMCPFEJ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19413485) is ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)sc2c1CCCC2.

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

The InChIKey is HOKVQUQTMCPFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO5S/c1-2-28-23(27)20-17-5-3-4-6-19(17)31-22(20)25-21(26)18-12-11-16(30-18)13-29-15-9-7-14(24)8-10-15/h7-12H,2-6,13H2,1H3,(H,25,26).

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

ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 504.40 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19413485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).