(2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C20H22N3O4S+ — CID 6971500

IUPAC(2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CC[NH+]2CCOCC2)[C@H]1c1cccnc1)c1cccs1
InChIInChI=1S/C20H21N3O4S/c24-18(15-4-2-12-28-15)16-17(14-3-1-5-21-13-14)23(20(26)19(16)25)7-6-22-8-10-27-11-9-22/h1-5,12-13,17,25H,6-11H2/p+1/t17-/m0/s1
InChIKeyAAKBSCXZPVCOEH-KRWDZBQOSA-O
MW400.48 g/mol
LogP0.64
Rot. Bonds6

About (2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 6971500) has the molecular formula C20H22N3O4S+ and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID6971500
Molecular FormulaC20H22N3O4S+
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name(2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CC[NH+]2CCOCC2)[C@H]1c1cccnc1)c1cccs1
InChIInChI=1S/C20H21N3O4S/c24-18(15-4-2-12-28-15)16-17(14-3-1-5-21-13-14)23(20(26)19(16)25)7-6-22-8-10-27-11-9-22/h1-5,12-13,17,25H,6-11H2/p+1/t17-/m0/s1
InChIKeyAAKBSCXZPVCOEH-KRWDZBQOSA-O
XLogP0.64
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155621
2-(4-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756590
4-hydroxy-1-(2-piperidin-1-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 75793671
2-(4-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756242
3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 4756305
4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4751460
1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4213290
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6971534
3-(furan-2-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
CID 5167139
3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-phenyl-2H-pyrrol-5-one
CID 4756624
2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4238254
(2S)-4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155611

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 6971500) is (2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CC[NH+]2CCOCC2)[C@H]1c1cccnc1)c1cccs1.
What is the InChIKey of (2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is AAKBSCXZPVCOEH-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H21N3O4S/c24-18(15-4-2-12-28-15)16-17(14-3-1-5-21-13-14)23(20(26)19(16)25)7-6-22-8-10-27-11-9-22/h1-5,12-13,17,25H,6-11H2/p+1/t17-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 400.48 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6971500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).