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

C19H19ClN2O4S — CID 108597124

IUPAC2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C19H19ClN2O4S/c1-21(2)7-8-22-16(11-5-6-13(23)12(20)10-11)15(18(25)19(22)26)17(24)14-4-3-9-27-14/h3-6,9-10,16,23,25H,7-8H2,1-2H3
InChIKeyNEHBHBGZUDCBJL-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.25
Rot. Bonds6

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

2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108597124) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID108597124
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C19H19ClN2O4S/c1-21(2)7-8-22-16(11-5-6-13(23)12(20)10-11)15(18(25)19(22)26)17(24)14-4-3-9-27-14/h3-6,9-10,16,23,25H,7-8H2,1-2H3
InChIKeyNEHBHBGZUDCBJL-UHFFFAOYSA-N
XLogP3.25
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-4-hydroxyphenyl)-4-hydroxy-1-propyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108637228
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446
(2R)-1-[2-(dimethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1084878
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2910322
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3720289
(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6996195
(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7472674
(2S)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7381816
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3371134
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4512545
(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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 108597124) is 2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(O)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is NEHBHBGZUDCBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-21(2)7-8-22-16(11-5-6-13(23)12(20)10-11)15(18(25)19(22)26)17(24)14-4-3-9-27-14/h3-6,9-10,16,23,25H,7-8H2,1-2H3.
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 406.89 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108597124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).