(2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C23H27NO6S — CID 124605777

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1OC
InChIInChI=1S/C23H27NO6S/c1-14(2)30-11-6-10-24-20(15-8-9-16(28-3)17(13-15)29-4)19(22(26)23(24)27)21(25)18-7-5-12-31-18/h5,7-9,12-14,20,26H,6,10-11H2,1-4H3/t20-/m0/s1
InChIKeyCTZVVPIQRBRPPV-FQEVSTJZSA-N
MW445.54 g/mol
LogP4.16
Rot. Bonds10

About (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 124605777) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID124605777
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1OC
InChIInChI=1S/C23H27NO6S/c1-14(2)30-11-6-10-24-20(15-8-9-16(28-3)17(13-15)29-4)19(22(26)23(24)27)21(25)18-7-5-12-31-18/h5,7-9,12-14,20,26H,6,10-11H2,1-4H3/t20-/m0/s1
InChIKeyCTZVVPIQRBRPPV-FQEVSTJZSA-N
XLogP4.16
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108690089
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857931
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7394845
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 41065239
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446
4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 6488567
2-(4-ethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 102565230
(2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768171
4-hydroxy-2-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108610852
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6971534
2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108690168
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4512545

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 124605777) is (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is CTZVVPIQRBRPPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-14(2)30-11-6-10-24-20(15-8-9-16(28-3)17(13-15)29-4)19(22(26)23(24)27)21(25)18-7-5-12-31-18/h5,7-9,12-14,20,26H,6,10-11H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 445.54 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 124605777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).