1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid

C21H28N2O6S — CID 68800101

IUPAC1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(OCCSCCNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H28N2O6S/c1-5-23-13-16(19(25)26)18(24)15-12-14(6-7-17(15)23)28-9-11-30-10-8-22-20(27)29-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyYUNIMASPGJCKAV-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.36
Rot. Bonds9

About 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid (PubChem CID 68800101) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid
PubChem CID68800101
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(OCCSCCNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H28N2O6S/c1-5-23-13-16(19(25)26)18(24)15-12-14(6-7-17(15)23)28-9-11-30-10-8-22-20(27)29-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyYUNIMASPGJCKAV-UHFFFAOYSA-N
XLogP3.36
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid
CID 69085186
1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
CID 91607578
1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 69454492
CID 68861402
CID 68861402
6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 69025082
CID 69025781
CID 69025781
1-ethyl-6-methoxy-N-(2-methoxyethyl)-4-oxoquinoline-3-carboxamide
CID 30132802
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553731
6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
CID 165399886
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
6-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 59819428

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid (CID 68800101) is 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(OCCSCCNC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YUNIMASPGJCKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-5-23-13-16(19(25)26)18(24)15-12-14(6-7-17(15)23)28-9-11-30-10-8-22-20(27)29-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,22,27)(H,25,26).
What are the key properties of 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 436.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 68800101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).