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

C24H22ClFN2O2S — CID 22549207

IUPACN-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)c(Cl)c2)C1c1cccs1
InChIInChI=1S/C24H22ClFN2O2S/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)27-15-9-10-19(26)18(25)12-15/h3-12,14,21-22H,13H2,1-2H3,(H,27,29)
InChIKeyGHUJPZOTCQJIMY-UHFFFAOYSA-N
MW456.97 g/mol
LogP6.12
Rot. Bonds5

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

N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549207) has the molecular formula C24H22ClFN2O2S and a molecular weight of 456.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549207
Molecular FormulaC24H22ClFN2O2S
Molecular Weight456.97 g/mol
Exact Mass456.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)c(Cl)c2)C1c1cccs1
InChIInChI=1S/C24H22ClFN2O2S/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)27-15-9-10-19(26)18(25)12-15/h3-12,14,21-22H,13H2,1-2H3,(H,27,29)
InChIKeyGHUJPZOTCQJIMY-UHFFFAOYSA-N
XLogP6.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155561861
N-[3-chloro-4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
CID 10390899
N-[4-[(5,6,7,8-Tetrahydro-4H-thieno[3,2-b]azepin-4-yl)carbonyl]-3-chlorophenyl][1,1'-biphenyl]-2-carboxamide
CID 21467141
N-[3-Chloro-4-(5,6,7,8-tetrahydro-thieno[3,2-b]azepine-4-carbonyl)-phenyl]-5-fluoro-2-methyl-benzamide
CID 44374802
2-[4-(3-Chlorophenyl)piperazine-1-carbonyl]-5-ethyl-4H,5H-thieno[3,2-C]quinolin-4-one
CID 16008938
N-{3-[4-(3-Chlorophenyl)piperazin-1-YL]propyl}-5-methyl-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-carboxamide
CID 16020226
N-(3-Chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-YL)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549203
2-(2-Methylpropyl)-1-oxo-3-(thiophen-2-YL)-N-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549204
N-(2,4-difluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549209
N-(2-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549213
N-(4-Ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-YL)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549260
N-(2-chloro-4-methylphenyl)-2-isobutyl-1-oxo-3-thien-2-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549317

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549207) is N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)c(Cl)c2)C1c1cccs1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GHUJPZOTCQJIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O2S/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)27-15-9-10-19(26)18(25)12-15/h3-12,14,21-22H,13H2,1-2H3,(H,27,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 456.97 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).