(2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C24H27NO4S — CID 7008892

IUPAC(2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1
InChIInChI=1S/C24H27NO4S/c1-24(2,3)16-10-8-15(9-11-16)20-19(21(26)18-7-5-13-30-18)22(27)23(28)25(20)14-17-6-4-12-29-17/h5,7-11,13,17,20,27H,4,6,12,14H2,1-3H3/t17-,20+/m1/s1
InChIKeyGWCZNCGAJDSNDN-XLIONFOSSA-N
MW425.55 g/mol
LogP4.80
Rot. Bonds5

About (2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 7008892) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID7008892
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name(2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1
InChIInChI=1S/C24H27NO4S/c1-24(2,3)16-10-8-15(9-11-16)20-19(21(26)18-7-5-13-30-18)22(27)23(28)25(20)14-17-6-4-12-29-17/h5,7-11,13,17,20,27H,4,6,12,14H2,1-3H3/t17-,20+/m1/s1
InChIKeyGWCZNCGAJDSNDN-XLIONFOSSA-N
XLogP4.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 40928412
(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34311503
(2R)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 980850
(2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 97037732
2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3894246
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 4635084
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847486
2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108719201
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847442
(2S)-2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1080434
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2H-pyrrol-5-one
CID 1080394
2-(4-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 3152545

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 7008892) is (2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is GWCZNCGAJDSNDN-XLIONFOSSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-24(2,3)16-10-8-15(9-11-16)20-19(21(26)18-7-5-13-30-18)22(27)23(28)25(20)14-17-6-4-12-29-17/h5,7-11,13,17,20,27H,4,6,12,14H2,1-3H3/t17-,20+/m1/s1.
What are the key properties of (2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 425.55 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7008892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).