1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

C22H16FN5O4S2 — CID 70851204

IUPAC1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5[nH]cnc5cc4c3=O)c(F)c2)s1
InChIInChI=1S/C22H16FN5O4S2/c1-12-2-5-20(33-12)34(31,32)27-22(30)26-14-3-4-19(16(23)9-14)28-7-6-13-8-17-18(25-11-24-17)10-15(13)21(28)29/h2-11H,1H3,(H,24,25)(H2,26,27,30)
InChIKeyBRWXGLDKLPKNHS-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.89
Rot. Bonds4

About 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (PubChem CID 70851204) has the molecular formula C22H16FN5O4S2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
PubChem CID70851204
Molecular FormulaC22H16FN5O4S2
Molecular Weight497.53 g/mol
Exact Mass497.06
IUPAC Name1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5[nH]cnc5cc4c3=O)c(F)c2)s1
InChIInChI=1S/C22H16FN5O4S2/c1-12-2-5-20(33-12)34(31,32)27-22(30)26-14-3-4-19(16(23)9-14)28-7-6-13-8-17-18(25-11-24-17)10-15(13)21(28)29/h2-11H,1H3,(H,24,25)(H2,26,27,30)
InChIKeyBRWXGLDKLPKNHS-UHFFFAOYSA-N
XLogP3.89
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (CID 70851204) is 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5[nH]cnc5cc4c3=O)c(F)c2)s1.
What is the InChIKey of 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The InChIKey is BRWXGLDKLPKNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O4S2/c1-12-2-5-20(33-12)34(31,32)27-22(30)26-14-3-4-19(16(23)9-14)28-7-6-13-8-17-18(25-11-24-17)10-15(13)21(28)29/h2-11H,1H3,(H,24,25)(H2,26,27,30).
What are the key properties of 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea has a molecular weight of 497.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 70851204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).