2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C24H22N2O5S — CID 3146595

IUPAC2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC
InChIInChI=1S/C24H22N2O5S/c1-3-31-17-9-8-16(12-18(17)30-2)21-20(22(27)19-7-5-11-32-19)23(28)24(29)26(21)14-15-6-4-10-25-13-15/h4-13,21,28H,3,14H2,1-2H3
InChIKeyKIUGISHAFNWHJH-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.33
Rot. Bonds8

About 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3146595) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3146595
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC
InChIInChI=1S/C24H22N2O5S/c1-3-31-17-9-8-16(12-18(17)30-2)21-20(22(27)19-7-5-11-32-19)23(28)24(29)26(21)14-15-6-4-10-25-13-15/h4-13,21,28H,3,14H2,1-2H3
InChIKeyKIUGISHAFNWHJH-UHFFFAOYSA-N
XLogP4.33
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3146595) is 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is KIUGISHAFNWHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-3-31-17-9-8-16(12-18(17)30-2)21-20(22(27)19-7-5-11-32-19)23(28)24(29)26(21)14-15-6-4-10-25-13-15/h4-13,21,28H,3,14H2,1-2H3.
What are the key properties of 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 450.52 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3146595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).