(2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C21H15N3O5S — CID 1330531

IUPAC(2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C21H15N3O5S/c25-19(16-7-3-9-30-16)17-18(14-5-1-6-15(10-14)24(28)29)23(21(27)20(17)26)12-13-4-2-8-22-11-13/h1-11,18,26H,12H2/t18-/m1/s1
InChIKeyRIHAHKQKKFQYJM-GOSISDBHSA-N
MW421.43 g/mol
LogP3.83
Rot. Bonds6

About (2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 1330531) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID1330531
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name(2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C21H15N3O5S/c25-19(16-7-3-9-30-16)17-18(14-5-1-6-15(10-14)24(28)29)23(21(27)20(17)26)12-13-4-2-8-22-11-13/h1-11,18,26H,12H2/t18-/m1/s1
InChIKeyRIHAHKQKKFQYJM-GOSISDBHSA-N
XLogP3.83
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 27304290
(2S)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6995150
2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2908271
4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2909843
(2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 27304806
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2926224
2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2917799
1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4120170
(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 40616279
(2R)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 1130667
1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3368444
2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3263633

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 1330531) is (2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of (2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is RIHAHKQKKFQYJM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H15N3O5S/c25-19(16-7-3-9-30-16)17-18(14-5-1-6-15(10-14)24(28)29)23(21(27)20(17)26)12-13-4-2-8-22-11-13/h1-11,18,26H,12H2/t18-/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 421.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1330531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).