methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H30N2O7S2 — CID 3382537

About methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3382537) has the molecular formula C28H30N2O7S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3382537
• Molecular Formula: C28H30N2O7S2
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.15
• IUPAC Name: methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C28H30N2O7S2/c1-6-36-19-14-17(9-10-18(19)37-12-11-15(2)3)22-21(23(31)20-8-7-13-38-20)24(32)26(33)30(22)28-29-16(4)25(39-28)27(34)35-5/h7-10,13-15,22,32H,6,11-12H2,1-5H3
• InChIKey: UELCLXJDDCYKBQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3382537) is methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1OCCC(C)C.

What is the InChIKey of methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is UELCLXJDDCYKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7S2/c1-6-36-19-14-17(9-10-18(19)37-12-11-15(2)3)22-21(23(31)20-8-7-13-38-20)24(32)26(33)30(22)28-29-16(4)25(39-28)27(34)35-5/h7-10,13-15,22,32H,6,11-12H2,1-5H3.

What are the key properties of methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3382537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).