1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea

C22H16ClFN4O4S2 — CID 10186251

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ccc3cc4c(cc3c2=O)CCN4)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H16ClFN4O4S2/c23-19-3-4-20(33-19)34(31,32)27-22(30)26-14-1-2-18(16(24)11-14)28-8-6-12-10-17-13(5-7-25-17)9-15(12)21(28)29/h1-4,6,8-11,25H,5,7H2,(H2,26,27,30)
InChIKeySOOQWYKTFBGYRT-UHFFFAOYSA-N
MW518.98 g/mol
LogP4.32
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea (PubChem CID 10186251) has the molecular formula C22H16ClFN4O4S2 and a molecular weight of 518.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
PubChem CID10186251
Molecular FormulaC22H16ClFN4O4S2
Molecular Weight518.98 g/mol
Exact Mass518.03
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ccc3cc4c(cc3c2=O)CCN4)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H16ClFN4O4S2/c23-19-3-4-20(33-19)34(31,32)27-22(30)26-14-1-2-18(16(24)11-14)28-8-6-12-10-17-13(5-7-25-17)9-15(12)21(28)29/h1-4,6,8-11,25H,5,7H2,(H2,26,27,30)
InChIKeySOOQWYKTFBGYRT-UHFFFAOYSA-N
XLogP4.32
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea (CID 10186251) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea is O=C(Nc1ccc(-n2ccc3cc4c(cc3c2=O)CCN4)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?
The InChIKey is SOOQWYKTFBGYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O4S2/c23-19-3-4-20(33-19)34(31,32)27-22(30)26-14-1-2-18(16(24)11-14)28-8-6-12-10-17-13(5-7-25-17)9-15(12)21(28)29/h1-4,6,8-11,25H,5,7H2,(H2,26,27,30).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea has a molecular weight of 518.98 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea is sourced from PubChem (CID 10186251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).