4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide

C18H19N3O3S — CID 90324415

IUPAC4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide
SMILESCc1cc(SCCNC(=O)C2=C(O)C(=O)N(C)C2)c2ccccc2n1
InChIInChI=1S/C18H19N3O3S/c1-11-9-15(12-5-3-4-6-14(12)20-11)25-8-7-19-17(23)13-10-21(2)18(24)16(13)22/h3-6,9,22H,7-8,10H2,1-2H3,(H,19,23)
InChIKeyYJZIPLRARDSONA-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.04
Rot. Bonds5

About 4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide

4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90324415) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90324415
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide
SMILESCc1cc(SCCNC(=O)C2=C(O)C(=O)N(C)C2)c2ccccc2n1
InChIInChI=1S/C18H19N3O3S/c1-11-9-15(12-5-3-4-6-14(12)20-11)25-8-7-19-17(23)13-10-21(2)18(24)16(13)22/h3-6,9,22H,7-8,10H2,1-2H3,(H,19,23)
InChIKeyYJZIPLRARDSONA-UHFFFAOYSA-N
XLogP2.04
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of 4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide (CID 90324415) is 4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for 4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide is Cc1cc(SCCNC(=O)C2=C(O)C(=O)N(C)C2)c2ccccc2n1.
What is the InChIKey of 4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is YJZIPLRARDSONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-11-9-15(12-5-3-4-6-14(12)20-11)25-8-7-19-17(23)13-10-21(2)18(24)16(13)22/h3-6,9,22H,7-8,10H2,1-2H3,(H,19,23).
What are the key properties of 4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide?
4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-N-[2-(2-methylquinolin-4-yl)sulfanylethyl]-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90324415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).