(2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C22H26N2O5S — CID 1155360

IUPAC(2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1
InChIInChI=1S/C22H26N2O5S/c1-23(2)10-6-11-24-19(15-9-8-14(28-3)13-16(15)29-4)18(21(26)22(24)27)20(25)17-7-5-12-30-17/h5,7-9,12-13,19,26H,6,10-11H2,1-4H3/t19-/m0/s1
InChIKeyPVPXCXFPNOKGRN-IBGZPJMESA-N
MW430.53 g/mol
LogP3.30
Rot. Bonds9

About (2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 1155360) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID1155360
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1
InChIInChI=1S/C22H26N2O5S/c1-23(2)10-6-11-24-19(15-9-8-14(28-3)13-16(15)29-4)18(21(26)22(24)27)20(25)17-7-5-12-30-17/h5,7-9,12-13,19,26H,6,10-11H2,1-4H3/t19-/m0/s1
InChIKeyPVPXCXFPNOKGRN-IBGZPJMESA-N
XLogP3.30
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 4756433
2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one;methane
CID 160543643
(2R)-1-[3-(dimethylamino)propyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6549550
(2R)-1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768171
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446
1-butyl-4-hydroxy-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857938
(2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(5-methylfuran-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1330667
2-(2,5-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4977983
(2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-pyridin-2-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6997999
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108604510
1-[3-(dimethylamino)propyl]-2-(furan-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2910001
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 1155360) is (2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1.
What is the InChIKey of (2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is PVPXCXFPNOKGRN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-23(2)10-6-11-24-19(15-9-8-14(28-3)13-16(15)29-4)18(21(26)22(24)27)20(25)17-7-5-12-30-17/h5,7-9,12-13,19,26H,6,10-11H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 430.53 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1155360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).