6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione

C25H25FN4O5S2 — CID 157077109

IUPAC6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
SMILESCN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O
InChIInChI=1S/C25H25FN4O5S2/c1-29(2)10-9-27-18-4-5-20-17(12-18)13-23(32)30(25(20)33)22-7-3-16(14-28-22)11-19(31)15-37(34,35)24-8-6-21(26)36-24/h3-8,12,14,27H,9-11,13,15H2,1-2H3
InChIKeyIZCDHPGQJCAPHG-UHFFFAOYSA-N
MW544.63 g/mol
LogP2.57
Rot. Bonds10

About 6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione

6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione (PubChem CID 157077109) has the molecular formula C25H25FN4O5S2 and a molecular weight of 544.63 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
PubChem CID157077109
Molecular FormulaC25H25FN4O5S2
Molecular Weight544.63 g/mol
Exact Mass544.13
IUPAC Name6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
SMILESCN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O
InChIInChI=1S/C25H25FN4O5S2/c1-29(2)10-9-27-18-4-5-20-17(12-18)13-23(32)30(25(20)33)22-7-3-16(14-28-22)11-19(31)15-37(34,35)24-8-6-21(26)36-24/h3-8,12,14,27H,9-11,13,15H2,1-2H3
InChIKeyIZCDHPGQJCAPHG-UHFFFAOYSA-N
XLogP2.57
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(4-Methyl-3-oxo-3,4-dihydro-pyrido[2,3-b]pyrazin-2-ylamino)-N-thiophen-2-ylmethyl-benzamide
CID 11200159
2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549205
(3S,4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-2-yl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92310735
5-(6-amino-3-pyridinyl)-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 68011412
N-(2-amino-5-thiophen-2-ylphenyl)-2-piperazin-1-ylquinoxaline-6-carboxamide
CID 90116306
2-(4-Piperazin-1-ylthieno[3,2-c]pyridin-2-yl)sulfonyl-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 67157127
US20250195508, Name TL5-145
CID 169174361
2-isobutyl-N-(5-methylpyridin-2-yl)-1-oxo-3-thien-2-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549324
1-(5-Chlorothiophen-2-yl)sulfonyl-3-[6-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 11191404
1-(5-Chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-pyridinyl]urea
CID 11375612
1-[3-Fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 20799215
1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea
CID 20799331

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione (CID 157077109) is 6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione is CN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O.
What is the InChIKey of 6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione?
The InChIKey is IZCDHPGQJCAPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5S2/c1-29(2)10-9-27-18-4-5-20-17(12-18)13-23(32)30(25(20)33)22-7-3-16(14-28-22)11-19(31)15-37(34,35)24-8-6-21(26)36-24/h3-8,12,14,27H,9-11,13,15H2,1-2H3.
What are the key properties of 6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione?
6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione has a molecular weight of 544.63 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 157077109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).