N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide

C26H26FN5O5S2 — CID 163495341

IUPACN-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN(C)C)c2c1
InChIInChI=1S/C26H26FN5O5S2/c1-16-6-8-18-19(13-16)20(24(33)28-10-11-31(2)3)15-32(25(18)34)22-9-7-17(14-21(22)27)29-26(35)30-39(36,37)23-5-4-12-38-23/h4-9,12-15H,10-11H2,1-3H3,(H,28,33)(H2,29,30,35)
InChIKeyCQFDMDJEJJWARB-UHFFFAOYSA-N
MW571.66 g/mol
LogP3.30
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide

N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 163495341) has the molecular formula C26H26FN5O5S2 and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID163495341
Molecular FormulaC26H26FN5O5S2
Molecular Weight571.66 g/mol
Exact Mass571.14
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN(C)C)c2c1
InChIInChI=1S/C26H26FN5O5S2/c1-16-6-8-18-19(13-16)20(24(33)28-10-11-31(2)3)15-32(25(18)34)22-9-7-17(14-21(22)27)29-26(35)30-39(36,37)23-5-4-12-38-23/h4-9,12-15H,10-11H2,1-3H3,(H,28,33)(H2,29,30,35)
InChIKeyCQFDMDJEJJWARB-UHFFFAOYSA-N
XLogP3.30
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
CID 90887185
N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
CID 160564109
1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 91095648
1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 90956328
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea
CID 20799615
1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 90754253
1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
CID 67966543
1-[4-(dimethylamino)phenyl]-3-thiophen-2-ylsulfonylurea
CID 134114948
1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 91030722
1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea
CID 91483834
6-(methylamino)-2-[5-[(5-methylthiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 70956609
N-[4-[2-(dimethylamino)ethylamino]phenyl]thiophene-2-sulfonamide
CID 112981383

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide (CID 163495341) is N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide is Cc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN(C)C)c2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is CQFDMDJEJJWARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5S2/c1-16-6-8-18-19(13-16)20(24(33)28-10-11-31(2)3)15-32(25(18)34)22-9-7-17(14-21(22)27)29-26(35)30-39(36,37)23-5-4-12-38-23/h4-9,12-15H,10-11H2,1-3H3,(H,28,33)(H2,29,30,35).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide?
N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 163495341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).