N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide

C18H17N3O4S — CID 2921187

IUPACN-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide
SMILESCCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C18H17N3O4S/c1-2-5-15(22)20-16(14-7-4-9-26-14)12-10-13(21(24)25)11-6-3-8-19-17(11)18(12)23/h3-4,6-10,16,23H,2,5H2,1H3,(H,20,22)
InChIKeyHDENPXAEIHEJHC-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.92
Rot. Bonds6

About N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide

N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide (PubChem CID 2921187) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide.

Molecular Properties

Compound NameN-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide
PubChem CID2921187
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide
SMILESCCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C18H17N3O4S/c1-2-5-15(22)20-16(14-7-4-9-26-14)12-10-13(21(24)25)11-6-3-8-19-17(11)18(12)23/h3-4,6-10,16,23H,2,5H2,1H3,(H,20,22)
InChIKeyHDENPXAEIHEJHC-UHFFFAOYSA-N
XLogP3.92
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 92849369
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxy-5-nitroquinolin-7-yl)methyl]butanamide
CID 2054419
N-[(S)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 2294080
7-[(S)-(2-methylpropanoylamino)-thiophen-2-ylmethyl]-5-nitroquinolin-8-olate
CID 7120585
N-[(S)-(4-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 1084548
N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 2920281
N-[(5,8-dihydroxyquinolin-7-yl)-thiophen-2-ylmethyl]-2-methylpropanamide
CID 176719635
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(4-propan-2-ylphenyl)methyl]-2-methylpropanamide
CID 1312452
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(2-methylphenyl)methyl]-2-phenoxyacetamide
CID 67171815
N-[(3-chlorophenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]acetamide
CID 59201782
N-[(5-chloro-8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]-2-phenoxyacetamide
CID 24958914

Frequently Asked Questions

What is the IUPAC name of N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide?
The IUPAC name of N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide (CID 2921187) is N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide.
What is the SMILES notation for N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide?
The canonical SMILES for N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide is CCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O.
What is the InChIKey of N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide?
The InChIKey is HDENPXAEIHEJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-2-5-15(22)20-16(14-7-4-9-26-14)12-10-13(21(24)25)11-6-3-8-19-17(11)18(12)23/h3-4,6-10,16,23H,2,5H2,1H3,(H,20,22).
What are the key properties of N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide?
N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide has a molecular weight of 371.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]butanamide is sourced from PubChem (CID 2921187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).