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

C28H29FN4O5S2 — CID 158136151

IUPAC2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
SMILESO=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C28H29FN4O5S2/c29-24-7-9-27(39-24)40(37,38)18-22(34)14-19-4-8-25(31-17-19)33-26(35)16-20-15-21(5-6-23(20)28(33)36)30-10-3-13-32-11-1-2-12-32/h4-9,15,17,30H,1-3,10-14,16,18H2
InChIKeyQJDXSJWVFUBRLB-UHFFFAOYSA-N
MW584.70 g/mol
LogP3.49
Rot. Bonds11

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

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione (PubChem CID 158136151) has the molecular formula C28H29FN4O5S2 and a molecular weight of 584.70 g/mol. Its IUPAC name is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
PubChem CID158136151
Molecular FormulaC28H29FN4O5S2
Molecular Weight584.70 g/mol
Exact Mass584.16
IUPAC Name2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
SMILESO=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C28H29FN4O5S2/c29-24-7-9-27(39-24)40(37,38)18-22(34)14-19-4-8-25(31-17-19)33-26(35)16-20-15-21(5-6-23(20)28(33)36)30-10-3-13-32-11-1-2-12-32/h4-9,15,17,30H,1-3,10-14,16,18H2
InChIKeyQJDXSJWVFUBRLB-UHFFFAOYSA-N
XLogP3.49
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione with MolForge

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Related Compounds

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
2-(4-Piperazin-1-ylthieno[3,2-c]pyridin-2-yl)sulfonyl-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 67157127
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-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea
CID 20799331
1-[6-(1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799338
1-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799339
1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]pyridin-3-yl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799340
1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799341
1-[6-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
CID 20799342

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione (CID 158136151) is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?
The InChIKey is QJDXSJWVFUBRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5S2/c29-24-7-9-27(39-24)40(37,38)18-22(34)14-19-4-8-25(31-17-19)33-26(35)16-20-15-21(5-6-23(20)28(33)36)30-10-3-13-32-11-1-2-12-32/h4-9,15,17,30H,1-3,10-14,16,18H2.
What are the key properties of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?
2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 584.70 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 158136151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).