(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C18H13N3O4S2 — CID 7031233

IUPAC(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C18H13N3O4S2/c1-25-11-6-4-10(5-7-11)14-13(15(22)12-3-2-8-26-12)16(23)17(24)21(14)18-20-19-9-27-18/h2-9,14,23H,1H3/t14-/m0/s1
InChIKeyOCUOPGYEWAAIOL-AWEZNQCLSA-N
MW399.45 g/mol
LogP3.39
Rot. Bonds5

About (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 7031233) has the molecular formula C18H13N3O4S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID7031233
Molecular FormulaC18H13N3O4S2
Molecular Weight399.45 g/mol
Exact Mass399.03
IUPAC Name(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
InChIInChI=1S/C18H13N3O4S2/c1-25-11-6-4-10(5-7-11)14-13(15(22)12-3-2-8-26-12)16(23)17(24)21(14)18-20-19-9-27-18/h2-9,14,23H,1H3/t14-/m0/s1
InChIKeyOCUOPGYEWAAIOL-AWEZNQCLSA-N
XLogP3.39
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2891577
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1050262
3-(cyclopropanecarbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 146023087
2-(2,4-dichlorophenyl)-4-hydroxy-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 146023223
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360217
methyl 2-[2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2908849
methyl 2-[(2S)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40821257
1-(3,5-dimethoxyphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108705488
2-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7106767
4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108594105
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321
ethyl 2-[4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3720106

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 7031233) is (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1.
What is the InChIKey of (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is OCUOPGYEWAAIOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13N3O4S2/c1-25-11-6-4-10(5-7-11)14-13(15(22)12-3-2-8-26-12)16(23)17(24)21(14)18-20-19-9-27-18/h2-9,14,23H,1H3/t14-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 399.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7031233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).