[[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate

C26H30N2O5S — CID 174491193

IUPAC[[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate
SMILESCCn1cc(C(OC=O)c2ccccc2)c(=O)c2ccc(SCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C26H30N2O5S/c1-5-28-16-21(24(32-17-29)18-9-7-6-8-10-18)23(30)20-12-11-19(15-22(20)28)34-14-13-27-25(31)33-26(2,3)4/h6-12,15-17,24H,5,13-14H2,1-4H3,(H,27,31)
InChIKeyUWPMZQSRRVRAQT-UHFFFAOYSA-N
MW482.60 g/mol
LogP4.90
Rot. Bonds9

About [[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate

[[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate (PubChem CID 174491193) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is [[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate.

Molecular Properties

Compound Name[[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate
PubChem CID174491193
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Name[[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate
SMILESCCn1cc(C(OC=O)c2ccccc2)c(=O)c2ccc(SCCNC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C26H30N2O5S/c1-5-28-16-21(24(32-17-29)18-9-7-6-8-10-18)23(30)20-12-11-19(15-22(20)28)34-14-13-27-25(31)33-26(2,3)4/h6-12,15-17,24H,5,13-14H2,1-4H3,(H,27,31)
InChIKeyUWPMZQSRRVRAQT-UHFFFAOYSA-N
XLogP4.90
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate with MolForge

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Related Compounds

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
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
tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
CID 67130399
tert-butyl N-[2-[(2-methyl-1-phenylpropyl)amino]ethyl]carbamate
CID 115606965
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
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
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568

Frequently Asked Questions

What is the IUPAC name of [[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate?
The IUPAC name of [[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate (CID 174491193) is [[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate.
What is the SMILES notation for [[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate?
The canonical SMILES for [[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate is CCn1cc(C(OC=O)c2ccccc2)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-oxoquinolin-3-yl]-phenylmethyl] formate?
The InChIKey is UWPMZQSRRVRAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-5-28-16-21(24(32-17-29)18-9-7-6-8-10-18)23(30)20-12-11-19(15-22(20)28)34-14-13-27-25(31)33-26(2,3)4/h6-12,15-17,24H,5,13-14H2,1-4H3,(H,27,31).
What are the key properties of [[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate?
[[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate has a molecular weight of 482.60 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate is sourced from PubChem (CID 174491193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).