5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide

C15H11FN2O4S2 — CID 121378539

IUPAC5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2cc3c[nH]c(=O)cc3cc2F)s1
InChIInChI=1S/C15H11FN2O4S2/c1-8(19)13-2-3-15(23-13)24(21,22)18-12-5-10-7-17-14(20)6-9(10)4-11(12)16/h2-7,18H,1H3,(H,17,20)
InChIKeySWIHVBHGENFSRY-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.73
Rot. Bonds4

About 5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide

5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide (PubChem CID 121378539) has the molecular formula C15H11FN2O4S2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide
PubChem CID121378539
Molecular FormulaC15H11FN2O4S2
Molecular Weight366.40 g/mol
Exact Mass366.01
IUPAC Name5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2cc3c[nH]c(=O)cc3cc2F)s1
InChIInChI=1S/C15H11FN2O4S2/c1-8(19)13-2-3-15(23-13)24(21,22)18-12-5-10-7-17-14(20)6-9(10)4-11(12)16/h2-7,18H,1H3,(H,17,20)
InChIKeySWIHVBHGENFSRY-UHFFFAOYSA-N
XLogP2.73
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide (CID 121378539) is 5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide is CC(=O)c1ccc(S(=O)(=O)Nc2cc3c[nH]c(=O)cc3cc2F)s1.
What is the InChIKey of 5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide?
The InChIKey is SWIHVBHGENFSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O4S2/c1-8(19)13-2-3-15(23-13)24(21,22)18-12-5-10-7-17-14(20)6-9(10)4-11(12)16/h2-7,18H,1H3,(H,17,20).
What are the key properties of 5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide?
5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide has a molecular weight of 366.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-(6-fluoro-3-oxo-2H-isoquinolin-7-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 121378539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).