methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate

C28H28N2O4S — CID 3574299

About methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate

methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate (PubChem CID 3574299) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate
• PubChem CID: 3574299
• Molecular Formula: C28H28N2O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.18
• IUPAC Name: methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate
• SMILES: COC(=O)CCc1c(-c2cccc(Oc3ccccc3)c2)c(C(N)=O)c(C)n1CCc1cccs1
• InChI: InChI=1S/C28H28N2O4S/c1-19-26(28(29)32)27(20-8-6-11-22(18-20)34-21-9-4-3-5-10-21)24(13-14-25(31)33-2)30(19)16-15-23-12-7-17-35-23/h3-12,17-18H,13-16H2,1-2H3,(H2,29,32)
• InChIKey: QLCCNBIELSUABV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate?

The IUPAC name of methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate (CID 3574299) is methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate.

What is the SMILES notation for methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate?

The canonical SMILES for methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2cccc(Oc3ccccc3)c2)c(C(N)=O)c(C)n1CCc1cccs1.

What is the InChIKey of methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate?

The InChIKey is QLCCNBIELSUABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-19-26(28(29)32)27(20-8-6-11-22(18-20)34-21-9-4-3-5-10-21)24(13-14-25(31)33-2)30(19)16-15-23-12-7-17-35-23/h3-12,17-18H,13-16H2,1-2H3,(H2,29,32).

What are the key properties of methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate?

methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate has a molecular weight of 488.61 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 3574299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).