4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one

C23H20N4O5S — CID 23543842

IUPAC4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccsc3)c3ccccc23)CC1
InChIInChI=1S/C23H20N4O5S/c28-22(19-6-3-12-32-19)25-10-8-24(9-11-25)20-17-4-1-2-5-18(17)26(14-16-7-13-33-15-16)23(29)21(20)27(30)31/h1-7,12-13,15H,8-11,14H2
InChIKeyPXUGYZMFRGPEIU-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.57
Rot. Bonds5

About 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one

4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one (PubChem CID 23543842) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one.

Molecular Properties

Compound Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one
PubChem CID23543842
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccsc3)c3ccccc23)CC1
InChIInChI=1S/C23H20N4O5S/c28-22(19-6-3-12-32-19)25-10-8-24(9-11-25)20-17-4-1-2-5-18(17)26(14-16-7-13-33-15-16)23(29)21(20)27(30)31/h1-7,12-13,15H,8-11,14H2
InChIKeyPXUGYZMFRGPEIU-UHFFFAOYSA-N
XLogP3.57
TPSA101.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

CID 13653720
CID 13653720
CID 666219
CID 666219
CID 13653772
CID 13653772
CID 666545
CID 666545
CID 666723
CID 666723
CID 1523540
CID 1523540
CID 3179657
CID 3179657
CID 3236948
CID 3236948
CID 5308590
CID 5308590
CID 5310347
CID 5310347
CID 1088834
CID 1088834
CID 645161
CID 645161

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one?
The IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one (CID 23543842) is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one.
What is the SMILES notation for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one?
The canonical SMILES for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one is O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccsc3)c3ccccc23)CC1.
What is the InChIKey of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one?
The InChIKey is PXUGYZMFRGPEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c28-22(19-6-3-12-32-19)25-10-8-24(9-11-25)20-17-4-1-2-5-18(17)26(14-16-7-13-33-15-16)23(29)21(20)27(30)31/h1-7,12-13,15H,8-11,14H2.
What are the key properties of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one?
4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one has a molecular weight of 464.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one is sourced from PubChem (CID 23543842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).