1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid

C19H24N2O5S — CID 91607578

IUPAC1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2ccc(SCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C19H24N2O5S/c1-5-21-11-14(17(23)24)16(22)13-7-6-12(10-15(13)21)27-9-8-20-18(25)26-19(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyZCRHFVFBAKBOBH-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.34
Rot. Bonds6

About 1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 91607578) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID91607578
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2ccc(SCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C19H24N2O5S/c1-5-21-11-14(17(23)24)16(22)13-7-6-12(10-15(13)21)27-9-8-20-18(25)26-19(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyZCRHFVFBAKBOBH-UHFFFAOYSA-N
XLogP3.34
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 69454492
[[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate
CID 174491193
1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid
CID 68800101
1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid
CID 69085186
6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 69025082
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
CID 69025781
CID 69025781
1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118184472
1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid
CID 71660714
7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 59822007
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid (CID 91607578) is 1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2ccc(SCCNC(=O)OC(C)(C)C)cc21.
What is the InChIKey of 1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZCRHFVFBAKBOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-5-21-11-14(17(23)24)16(22)13-7-6-12(10-15(13)21)27-9-8-20-18(25)26-19(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 392.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 91607578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).