1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

C18H25NO3S — CID 108663041

IUPAC1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1sccc1C
InChIInChI=1S/C18H25NO3S/c1-5-6-8-19-15(17-12(4)7-9-23-17)14(16(21)18(19)22)13(20)10-11(2)3/h7,9,11,15,21H,5-6,8,10H2,1-4H3
InChIKeyZMORUKWUCIPBSD-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.17
Rot. Bonds7

About 1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (PubChem CID 108663041) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
PubChem CID108663041
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1sccc1C
InChIInChI=1S/C18H25NO3S/c1-5-6-8-19-15(17-12(4)7-9-23-17)14(16(21)18(19)22)13(20)10-11(2)3/h7,9,11,15,21H,5-6,8,10H2,1-4H3
InChIKeyZMORUKWUCIPBSD-UHFFFAOYSA-N
XLogP4.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108696622
1-(furan-2-ylmethyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108662351
1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660547
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108648628
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108646006
4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624554
4-hydroxy-2-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108610852
1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108665181
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one
CID 108663230
3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108610911
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108613971
4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108643985

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (CID 108663041) is 1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1sccc1C.
What is the InChIKey of 1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The InChIKey is ZMORUKWUCIPBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-5-6-8-19-15(17-12(4)7-9-23-17)14(16(21)18(19)22)13(20)10-11(2)3/h7,9,11,15,21H,5-6,8,10H2,1-4H3.
What are the key properties of 1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one has a molecular weight of 335.47 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108663041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).