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

C23H20N4O4S2 — CID 20800177

IUPAC1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5c(cc4c3=O)CCN5)cc2)s1
InChIInChI=1S/C23H20N4O4S2/c1-14-2-7-21(32-14)33(30,31)26-23(29)25-17-3-5-18(6-4-17)27-11-9-15-13-20-16(8-10-24-20)12-19(15)22(27)28/h2-7,9,11-13,24H,8,10H2,1H3,(H2,25,26,29)
InChIKeyXILXRIGXISUAQC-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.84
Rot. Bonds4

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

1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea (PubChem CID 20800177) has the molecular formula C23H20N4O4S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
PubChem CID20800177
Molecular FormulaC23H20N4O4S2
Molecular Weight480.57 g/mol
Exact Mass480.09
IUPAC Name1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5c(cc4c3=O)CCN5)cc2)s1
InChIInChI=1S/C23H20N4O4S2/c1-14-2-7-21(32-14)33(30,31)26-23(29)25-17-3-5-18(6-4-17)27-11-9-15-13-20-16(8-10-24-20)12-19(15)22(27)28/h2-7,9,11-13,24H,8,10H2,1H3,(H2,25,26,29)
InChIKeyXILXRIGXISUAQC-UHFFFAOYSA-N
XLogP3.84
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea
CID 71072410
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
1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 20799530
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 162207133
1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
CID 70956608
5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
CID 141225924
5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
CID 58998445
1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea
CID 58998452
1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 71072469
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
CID 20799673
1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 67966337
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
CID 11489278

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?
The IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea (CID 20800177) is 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?
The canonical SMILES for 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5c(cc4c3=O)CCN5)cc2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?
The InChIKey is XILXRIGXISUAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S2/c1-14-2-7-21(32-14)33(30,31)26-23(29)25-17-3-5-18(6-4-17)27-11-9-15-13-20-16(8-10-24-20)12-19(15)22(27)28/h2-7,9,11-13,24H,8,10H2,1H3,(H2,25,26,29).
What are the key properties of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?
1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea has a molecular weight of 480.57 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea is sourced from PubChem (CID 20800177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).