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

C26H27NO6S — CID 19455211

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

propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19455211) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19455211
• Molecular Formula: C26H27NO6S
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.16
• IUPAC Name: propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(=O)c1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)o2)cc1
• InChI: InChI=1S/C26H27NO6S/c1-15(2)32-26(30)23-20-6-4-5-7-22(20)34-25(23)27-24(29)21-13-12-19(33-21)14-31-18-10-8-17(9-11-18)16(3)28/h8-13,15H,4-7,14H2,1-3H3,(H,27,29)
• InChIKey: ZYKAQHNXQJFWFM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19455211) is propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)c1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)o2)cc1.

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

The InChIKey is ZYKAQHNXQJFWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-15(2)32-26(30)23-20-6-4-5-7-22(20)34-25(23)27-24(29)21-13-12-19(33-21)14-31-18-10-8-17(9-11-18)16(3)28/h8-13,15H,4-7,14H2,1-3H3,(H,27,29).

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

propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19455211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).