4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C27H34N2O6S — CID 3378869

IUPAC4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C
InChIInChI=1S/C27H34N2O6S/c1-18(2)8-13-35-20-7-6-19(17-21(20)33-3)24-23(25(30)22-5-4-16-36-22)26(31)27(32)29(24)10-9-28-11-14-34-15-12-28/h4-7,16-18,24,31H,8-15H2,1-3H3
InChIKeyDPBCKJHWBQSPHE-UHFFFAOYSA-N
MW514.64 g/mol
LogP4.09
Rot. Bonds11

About 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3378869) has the molecular formula C27H34N2O6S and a molecular weight of 514.64 g/mol. Its IUPAC name is 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3378869
Molecular FormulaC27H34N2O6S
Molecular Weight514.64 g/mol
Exact Mass514.21
IUPAC Name4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C
InChIInChI=1S/C27H34N2O6S/c1-18(2)8-13-35-20-7-6-19(17-21(20)33-3)24-23(25(30)22-5-4-16-36-22)26(31)27(32)29(24)10-9-28-11-14-34-15-12-28/h4-7,16-18,24,31H,8-15H2,1-3H3
InChIKeyDPBCKJHWBQSPHE-UHFFFAOYSA-N
XLogP4.09
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3378869) is 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C.
What is the InChIKey of 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is DPBCKJHWBQSPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6S/c1-18(2)8-13-35-20-7-6-19(17-21(20)33-3)24-23(25(30)22-5-4-16-36-22)26(31)27(32)29(24)10-9-28-11-14-34-15-12-28/h4-7,16-18,24,31H,8-15H2,1-3H3.
What are the key properties of 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 514.64 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3378869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).