N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide

C28H21FN2OS — CID 93097670

IUPACN-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)c1ccccc1)c1cc(-c2cccs2)nc2ccc(F)cc12
InChIInChI=1S/C28H21FN2OS/c29-21-13-14-24-22(17-21)23(18-26(30-24)27-12-7-15-33-27)28(32)31-25(20-10-5-2-6-11-20)16-19-8-3-1-4-9-19/h1-15,17-18,25H,16H2,(H,31,32)/t25-/m0/s1
InChIKeyXMJOGKMJRNJQPE-VWLOTQADSA-N
MW452.55 g/mol
LogP6.82
Rot. Bonds6

About N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide

N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 93097670) has the molecular formula C28H21FN2OS and a molecular weight of 452.55 g/mol. Its IUPAC name is N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID93097670
Molecular FormulaC28H21FN2OS
Molecular Weight452.55 g/mol
Exact Mass452.14
IUPAC NameN-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)c1ccccc1)c1cc(-c2cccs2)nc2ccc(F)cc12
InChIInChI=1S/C28H21FN2OS/c29-21-13-14-24-22(17-21)23(18-26(30-24)27-12-7-15-33-27)28(32)31-25(20-10-5-2-6-11-20)16-19-8-3-1-4-9-19/h1-15,17-18,25H,16H2,(H,31,32)/t25-/m0/s1
InChIKeyXMJOGKMJRNJQPE-VWLOTQADSA-N
XLogP6.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-N-(1-phenylethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 42750181
N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-methylquinoline-4-carboxamide
CID 7237810
N-(1,2-diphenylethyl)-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42659190
N-[(2S)-5-(diethylamino)pentan-2-yl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide
CID 7296623
N-(4-phenylbutan-2-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 3576119
(4-benzylpiperidin-1-yl)-(6-fluoro-2-thiophen-2-ylquinolin-4-yl)methanone
CID 42750188
6-methyl-2-thiophen-2-ylquinoline-4-carbohydrazide
CID 86004329
N-[(1R)-1,2-diphenylethyl]-1-(3-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 93101162
N-(1,2-diphenylethyl)-2-(3-methoxyphenyl)-6-methylquinoline-4-carboxamide
CID 42659177
N-[(2R)-3,3-dimethylbutan-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 1261855
(6-fluoro-2-thiophen-2-ylquinolin-4-yl)-morpholin-4-ylmethanone
CID 1166469
N-(3-phenylpropyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 3296086

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide (CID 93097670) is N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide is O=C(N[C@@H](Cc1ccccc1)c1ccccc1)c1cc(-c2cccs2)nc2ccc(F)cc12.
What is the InChIKey of N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is XMJOGKMJRNJQPE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H21FN2OS/c29-21-13-14-24-22(17-21)23(18-26(30-24)27-12-7-15-33-27)28(32)31-25(20-10-5-2-6-11-20)16-19-8-3-1-4-9-19/h1-15,17-18,25H,16H2,(H,31,32)/t25-/m0/s1.
What are the key properties of N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide?
N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 452.55 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1,2-diphenylethyl]-6-fluoro-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 93097670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).