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

C25H27NO5S — CID 19467219

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

propyl 2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19467219) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is propyl 2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propyl 2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19467219
• Molecular Formula: C25H27NO5S
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.16
• IUPAC Name: propyl 2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)c2ccc(COc3cccc(C)c3)o2)sc2c1CCCC2
• InChI: InChI=1S/C25H27NO5S/c1-3-13-29-25(28)22-19-9-4-5-10-21(19)32-24(22)26-23(27)20-12-11-18(31-20)15-30-17-8-6-7-16(2)14-17/h6-8,11-12,14H,3-5,9-10,13,15H2,1-2H3,(H,26,27)
• InChIKey: GAWORNDXXUQABH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propyl 2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19467219) is propyl 2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for propyl 2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2ccc(COc3cccc(C)c3)o2)sc2c1CCCC2.

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

The InChIKey is GAWORNDXXUQABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-3-13-29-25(28)22-19-9-4-5-10-21(19)32-24(22)26-23(27)20-12-11-18(31-20)15-30-17-8-6-7-16(2)14-17/h6-8,11-12,14H,3-5,9-10,13,15H2,1-2H3,(H,26,27).

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

propyl 2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19467219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).