N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C24H22F2N2O2S — CID 22549209

IUPACN-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)cc2F)C1c1cccs1
InChIInChI=1S/C24H22F2N2O2S/c1-14(2)13-28-22(20-8-5-11-31-20)21(16-6-3-4-7-17(16)24(28)30)23(29)27-19-10-9-15(25)12-18(19)26/h3-12,14,21-22H,13H2,1-2H3,(H,27,29)
InChIKeyLGYRSHHLFFNALN-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.60
Rot. Bonds5

About N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549209) has the molecular formula C24H22F2N2O2S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549209
Molecular FormulaC24H22F2N2O2S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC NameN-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)cc2F)C1c1cccs1
InChIInChI=1S/C24H22F2N2O2S/c1-14(2)13-28-22(20-8-5-11-31-20)21(16-6-3-4-7-17(16)24(28)30)23(29)27-19-10-9-15(25)12-18(19)26/h3-12,14,21-22H,13H2,1-2H3,(H,27,29)
InChIKeyLGYRSHHLFFNALN-UHFFFAOYSA-N
XLogP5.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003
N-[4-(4,10-Dihydro-1-thia-9-aza-benzo[f]azulene-9-carbonyl)-phenyl]-2-methyl-benzamide
CID 15308000
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155566355
4-thiophen-3-yl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide
CID 155567775
N-[4-[oxo(1-piperidinyl)methyl]phenyl]-2-thiophenecarboxamide
CID 761867
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 885311
N-(3-Methylbutyl)-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 5147248
N-[3-(diethylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 9266297
5-ethyl-N-isopropyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
CID 16193902
5-Ethyl-N-(3-methylbutyl)-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 20865361

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549209) is N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)cc2F)C1c1cccs1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is LGYRSHHLFFNALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O2S/c1-14(2)13-28-22(20-8-5-11-31-20)21(16-6-3-4-7-17(16)24(28)30)23(29)27-19-10-9-15(25)12-18(19)26/h3-12,14,21-22H,13H2,1-2H3,(H,27,29).
What are the key properties of N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).