(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C22H26N2O4S — CID 6996195

IUPAC(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C22H26N2O4S/c1-4-12-28-16-8-5-7-15(14-16)19-18(20(25)17-9-6-13-29-17)21(26)22(27)24(19)11-10-23(2)3/h5-9,13-14,19,26H,4,10-12H2,1-3H3/t19-/m0/s1
InChIKeyVLVOBQCJXCXMML-IBGZPJMESA-N
MW414.53 g/mol
LogP3.68
Rot. Bonds9

About (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 6996195) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID6996195
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C22H26N2O4S/c1-4-12-28-16-8-5-7-15(14-16)19-18(20(25)17-9-6-13-29-17)21(26)22(27)24(19)11-10-23(2)3/h5-9,13-14,19,26H,4,10-12H2,1-3H3/t19-/m0/s1
InChIKeyVLVOBQCJXCXMML-IBGZPJMESA-N
XLogP3.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3720289
(2R)-1-[2-(dimethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1084878
(2R)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28799556
(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7472674
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3371134
(2R)-1-[3-(dimethylamino)propyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6549550
4-hydroxy-1-(2-phenylethyl)-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3255191
(2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6553032
1-[2-(diethylamino)ethyl]-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3371244
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3373740
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 4697225

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 6996195) is (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is VLVOBQCJXCXMML-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-12-28-16-8-5-7-15(14-16)19-18(20(25)17-9-6-13-29-17)21(26)22(27)24(19)11-10-23(2)3/h5-9,13-14,19,26H,4,10-12H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 414.53 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6996195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).