methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate

C29H28N2O6S — CID 19455457

About methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate

methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19455457) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
• PubChem CID: 19455457
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccc(COc3ccc(C(C)(C)c4ccccc4)cc3)o2)sc(C(N)=O)c1C
• InChI: InChI=1S/C29H28N2O6S/c1-17-23(28(34)35-4)27(38-24(17)25(30)32)31-26(33)22-15-14-21(37-22)16-36-20-12-10-19(11-13-20)29(2,3)18-8-6-5-7-9-18/h5-15H,16H2,1-4H3,(H2,30,32)(H,31,33)
• InChIKey: FMIFGMPTDXBPGO-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 120.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate (CID 19455457) is methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(COc3ccc(C(C)(C)c4ccccc4)cc3)o2)sc(C(N)=O)c1C.

What is the InChIKey of methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The InChIKey is FMIFGMPTDXBPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-17-23(28(34)35-4)27(38-24(17)25(30)32)31-26(33)22-15-14-21(37-22)16-36-20-12-10-19(11-13-20)29(2,3)18-8-6-5-7-9-18/h5-15H,16H2,1-4H3,(H2,30,32)(H,31,33).

What are the key properties of methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-carbamoyl-4-methyl-2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19455457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).