1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid

C24H27FN2O4S — CID 67511570

IUPAC1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid
SMILESCC(c1c(-c2ccccc2)c(CCNC(=O)OC(C)(C)C)nc2ccc(F)cc12)S(=O)O
InChIInChI=1S/C24H27FN2O4S/c1-15(32(29)30)21-18-14-17(25)10-11-19(18)27-20(22(21)16-8-6-5-7-9-16)12-13-26-23(28)31-24(2,3)4/h5-11,14-15H,12-13H2,1-4H3,(H,26,28)(H,29,30)
InChIKeyUAJRGYPQGQAIPD-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.39
Rot. Bonds6

About 1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid

1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid (PubChem CID 67511570) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid.

Molecular Properties

Compound Name1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid
PubChem CID67511570
Molecular FormulaC24H27FN2O4S
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC Name1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid
SMILESCC(c1c(-c2ccccc2)c(CCNC(=O)OC(C)(C)C)nc2ccc(F)cc12)S(=O)O
InChIInChI=1S/C24H27FN2O4S/c1-15(32(29)30)21-18-14-17(25)10-11-19(18)27-20(22(21)16-8-6-5-7-9-16)12-13-26-23(28)31-24(2,3)4/h5-11,14-15H,12-13H2,1-4H3,(H,26,28)(H,29,30)
InChIKeyUAJRGYPQGQAIPD-UHFFFAOYSA-N
XLogP5.39
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]ethyl]carbamate
CID 67510865
tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate
CID 68782951
tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90238280
tert-butyl N-[2-[3-(4-methoxyphenyl)quinolin-2-yl]ethyl]carbamate
CID 69031799
tert-butyl N-[2-(3,7-dichloroquinoxalin-2-yl)ethyl]carbamate
CID 117274813
tert-butyl N-[(1S)-1-[4-(ethylcarbamoyl)-6-fluoro-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
CID 59634688
tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate
CID 67510888
tert-butyl N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 171336753
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 91174540
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid?
The IUPAC name of 1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid (CID 67511570) is 1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid.
What is the SMILES notation for 1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid?
The canonical SMILES for 1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid is CC(c1c(-c2ccccc2)c(CCNC(=O)OC(C)(C)C)nc2ccc(F)cc12)S(=O)O.
What is the InChIKey of 1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid?
The InChIKey is UAJRGYPQGQAIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c1-15(32(29)30)21-18-14-17(25)10-11-19(18)27-20(22(21)16-8-6-5-7-9-16)12-13-26-23(28)31-24(2,3)4/h5-11,14-15H,12-13H2,1-4H3,(H,26,28)(H,29,30).
What are the key properties of 1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid?
1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid has a molecular weight of 458.56 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinolin-4-yl]ethanesulfinic acid is sourced from PubChem (CID 67511570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).