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

C22H17FN2O5S2 — CID 159051733

IUPAC2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione
SMILESCc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O
InChIInChI=1S/C22H17FN2O5S2/c1-13-2-4-17-15(8-13)10-20(27)25(22(17)28)19-6-3-14(11-24-19)9-16(26)12-32(29,30)21-7-5-18(23)31-21/h2-8,11H,9-10,12H2,1H3
InChIKeyQJVCYWWRSWTXSM-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.91
Rot. Bonds6

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

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione (PubChem CID 159051733) has the molecular formula C22H17FN2O5S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione
PubChem CID159051733
Molecular FormulaC22H17FN2O5S2
Molecular Weight472.52 g/mol
Exact Mass472.06
IUPAC Name2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione
SMILESCc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O
InChIInChI=1S/C22H17FN2O5S2/c1-13-2-4-17-15(8-13)10-20(27)25(22(17)28)19-6-3-14(11-24-19)9-16(26)12-32(29,30)21-7-5-18(23)31-21/h2-8,11H,9-10,12H2,1H3
InChIKeyQJVCYWWRSWTXSM-UHFFFAOYSA-N
XLogP2.91
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione
CID 161215823
7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
CID 161215821
7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
CID 159676723
2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylindol-3-one
CID 159938515
7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione
CID 159259073
6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
CID 159855956
2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
CID 159442001
8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione
CID 159259075
3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide
CID 160887086
2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
CID 159078403
6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one
CID 157463577
2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
CID 157131563

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione (CID 159051733) is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione is Cc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O.
What is the InChIKey of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is QJVCYWWRSWTXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O5S2/c1-13-2-4-17-15(8-13)10-20(27)25(22(17)28)19-6-3-14(11-24-19)9-16(26)12-32(29,30)21-7-5-18(23)31-21/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione?
2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 472.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 159051733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).