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

C16H13N3O4S — CID 2920303

IUPACN-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide
SMILESCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C16H13N3O4S/c1-9(20)18-14(13-5-3-7-24-13)11-8-12(19(22)23)10-4-2-6-17-15(10)16(11)21/h2-8,14,21H,1H3,(H,18,20)
InChIKeyFNQPYSGPNBPVSM-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.14
Rot. Bonds4

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

N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide (PubChem CID 2920303) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound NameN-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide
PubChem CID2920303
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC NameN-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide
SMILESCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIInChI=1S/C16H13N3O4S/c1-9(20)18-14(13-5-3-7-24-13)11-8-12(19(22)23)10-4-2-6-17-15(10)16(11)21/h2-8,14,21H,1H3,(H,18,20)
InChIKeyFNQPYSGPNBPVSM-UHFFFAOYSA-N
XLogP3.14
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.14
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]acetamide?
The IUPAC name of N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide (CID 2920303) is N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide is CC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O.
What is the InChIKey of N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is FNQPYSGPNBPVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-9(20)18-14(13-5-3-7-24-13)11-8-12(19(22)23)10-4-2-6-17-15(10)16(11)21/h2-8,14,21H,1H3,(H,18,20).
What are the key properties of N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide?
N-[(8-hydroxy-5-nitroquinolin-7-yl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 343.36 g/mol, XLogP of 3.14, 4 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]acetamide is sourced from PubChem (CID 2920303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).