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

C17H15N3O4S — CID 2921716

IUPACN-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide
SMILESCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C17H15N3O4S/c1-2-14(21)19-15(13-6-4-8-25-13)11-9-12(20(23)24)10-5-3-7-18-16(10)17(11)22/h3-9,15,22H,2H2,1H3,(H,19,21)
InChIKeyDEXNORPUTBBNSC-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.53
Rot. Bonds5

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

N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide (PubChem CID 2921716) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide.

Molecular Properties

Compound NameN-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide
PubChem CID2921716
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC NameN-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide
SMILESCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C17H15N3O4S/c1-2-14(21)19-15(13-6-4-8-25-13)11-9-12(20(23)24)10-5-3-7-18-16(10)17(11)22/h3-9,15,22H,2H2,1H3,(H,19,21)
InChIKeyDEXNORPUTBBNSC-UHFFFAOYSA-N
XLogP3.53
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide?
The IUPAC name of N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide (CID 2921716) is N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide.
What is the SMILES notation for N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide?
The canonical SMILES for N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide is CCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O.
What is the InChIKey of N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide?
The InChIKey is DEXNORPUTBBNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-2-14(21)19-15(13-6-4-8-25-13)11-9-12(20(23)24)10-5-3-7-18-16(10)17(11)22/h3-9,15,22H,2H2,1H3,(H,19,21).
What are the key properties of N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide?
N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]propanamide has a molecular weight of 357.39 g/mol, XLogP of 3.53, 5 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]propanamide is sourced from PubChem (CID 2921716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).