1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H23F2N5O5S — CID 22277660

IUPAC1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc([N+](=O)[O-])cc4)C(C)C3)c(F)c21
InChIInChI=1S/C24H23F2N5O5S/c1-3-28-12-17(23(33)34)22(32)16-10-18(25)21(19(26)20(16)28)29-8-9-30(13(2)11-29)24(37)27-14-4-6-15(7-5-14)31(35)36/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H,27,37)(H,33,34)
InChIKeySARBEYIBBPWUNK-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.81
Rot. Bonds5

About 1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 22277660) has the molecular formula C24H23F2N5O5S and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID22277660
Molecular FormulaC24H23F2N5O5S
Molecular Weight531.54 g/mol
Exact Mass531.14
IUPAC Name1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc([N+](=O)[O-])cc4)C(C)C3)c(F)c21
InChIInChI=1S/C24H23F2N5O5S/c1-3-28-12-17(23(33)34)22(32)16-10-18(25)21(19(26)20(16)28)29-8-9-30(13(2)11-29)24(37)27-14-4-6-15(7-5-14)31(35)36/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H,27,37)(H,33,34)
InChIKeySARBEYIBBPWUNK-UHFFFAOYSA-N
XLogP3.81
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22277712
1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 155774665
tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate
CID 71613727
1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 143187191
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid
CID 71454017
1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid
CID 102466718
7-[3-[(1S)-1-aminopropyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10429791
1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139676838
7-(4-acetyl-3-methylpiperazin-1-yl)-6,8-dichloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 14651864
(2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 46911850
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 22277660) is 1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc([N+](=O)[O-])cc4)C(C)C3)c(F)c21.
What is the InChIKey of 1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SARBEYIBBPWUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O5S/c1-3-28-12-17(23(33)34)22(32)16-10-18(25)21(19(26)20(16)28)29-8-9-30(13(2)11-29)24(37)27-14-4-6-15(7-5-14)31(35)36/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H,27,37)(H,33,34).
What are the key properties of 1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 531.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22277660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).