N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C21H18F2N2O2S — CID 23745875

IUPACN-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2c(F)cccc2F)C(c2ccsc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C21H18F2N2O2S/c1-11-17(21(27)25-20-13(22)4-2-5-14(20)23)18(12-8-9-28-10-12)19-15(24-11)6-3-7-16(19)26/h2,4-5,8-10,18,24H,3,6-7H2,1H3,(H,25,27)
InChIKeyYIKYXEKEHUQTEL-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.63
Rot. Bonds3

About N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 23745875) has the molecular formula C21H18F2N2O2S and a molecular weight of 400.45 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID23745875
Molecular FormulaC21H18F2N2O2S
Molecular Weight400.45 g/mol
Exact Mass400.11
IUPAC NameN-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2c(F)cccc2F)C(c2ccsc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C21H18F2N2O2S/c1-11-17(21(27)25-20-13(22)4-2-5-14(20)23)18(12-8-9-28-10-12)19-15(24-11)6-3-7-16(19)26/h2,4-5,8-10,18,24H,3,6-7H2,1H3,(H,25,27)
InChIKeyYIKYXEKEHUQTEL-UHFFFAOYSA-N
XLogP4.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 15993739
4-(1,3-benzodioxol-5-yl)-N-(2,6-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23945058
N-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 6620698
(4R)-N-(2,6-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023582
N-(2,6-difluorophenyl)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2900101
(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 30135373
(4R)-N-(4-fluorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340684
N-(4-fluorophenyl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2949354
N-(4-fluorophenyl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 5189765
(4R)-4-(3-bromophenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1342592
N-(2,4-difluorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3856940
(4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023852

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 23745875) is N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2c(F)cccc2F)C(c2ccsc2)C2=C(CCCC2=O)N1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is YIKYXEKEHUQTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2S/c1-11-17(21(27)25-20-13(22)4-2-5-14(20)23)18(12-8-9-28-10-12)19-15(24-11)6-3-7-16(19)26/h2,4-5,8-10,18,24H,3,6-7H2,1H3,(H,25,27).
What are the key properties of N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 23745875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).