[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

C20H17FN4O4S — CID 46456266

IUPAC[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCc1nc2cc(F)ccc2cc1C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C20H17FN4O4S/c1-12-15(10-13-2-3-14(21)11-16(13)22-12)19(26)23-6-8-24(9-7-23)20(27)17-4-5-18(30-17)25(28)29/h2-5,10-11H,6-9H2,1H3
InChIKeyKLLKPXKYDJPBCB-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.25
Rot. Bonds3

About [4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 46456266) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is [4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID46456266
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC Name[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCc1nc2cc(F)ccc2cc1C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C20H17FN4O4S/c1-12-15(10-13-2-3-14(21)11-16(13)22-12)19(26)23-6-8-24(9-7-23)20(27)17-4-5-18(30-17)25(28)29/h2-5,10-11H,6-9H2,1H3
InChIKeyKLLKPXKYDJPBCB-UHFFFAOYSA-N
XLogP3.25
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 46456266) is [4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of [4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is KLLKPXKYDJPBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c1-12-15(10-13-2-3-14(21)11-16(13)22-12)19(26)23-6-8-24(9-7-23)20(27)17-4-5-18(30-17)25(28)29/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 428.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 46456266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).