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

C48H43N9O8S4 — CID 91490289

IUPAC1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(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(-n3ccc4cc(C5=NCCN5C)ccc4c3=O)cc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5c(cc4c3=O)CCN5)cc2)s1
InChIInChI=1S/C25H23N5O4S2.C23H20N4O4S2/c1-16-3-10-22(35-16)36(33,34)28-25(32)27-19-5-7-20(8-6-19)30-13-11-17-15-18(4-9-21(17)24(30)31)23-26-12-14-29(23)2;1-14-2-7-21(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/h3-11,13,15H,12,14H2,1-2H3,(H2,27,28,32);2-7,9,11-13,24H,8,10H2,1H3,(H2,25,26,29)
InChIKeyJKILBEDJGJPHSG-UHFFFAOYSA-N
MW1002.19 g/mol
LogP7.40
Rot. Bonds9

About 1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-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;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 91490289) has the molecular formula C48H43N9O8S4 and a molecular weight of 1002.19 g/mol. Its IUPAC name is 1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;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-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
PubChem CID91490289
Molecular FormulaC48H43N9O8S4
Molecular Weight1002.19 g/mol
Exact Mass1001.21
IUPAC Name1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(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(-n3ccc4cc(C5=NCCN5C)ccc4c3=O)cc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5c(cc4c3=O)CCN5)cc2)s1
InChIInChI=1S/C25H23N5O4S2.C23H20N4O4S2/c1-16-3-10-22(35-16)36(33,34)28-25(32)27-19-5-7-20(8-6-19)30-13-11-17-15-18(4-9-21(17)24(30)31)23-26-12-14-29(23)2;1-14-2-7-21(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/h3-11,13,15H,12,14H2,1-2H3,(H2,27,28,32);2-7,9,11-13,24H,8,10H2,1H3,(H2,25,26,29)
InChIKeyJKILBEDJGJPHSG-UHFFFAOYSA-N
XLogP7.40
TPSA222.17 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.19
LogP ≤ 57.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;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-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea (CID 91490289) is 1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;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-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;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-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;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(-n3ccc4cc(C5=NCCN5C)ccc4c3=O)cc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5c(cc4c3=O)CCN5)cc2)s1.
What is the InChIKey of 1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;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 JKILBEDJGJPHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S2.C23H20N4O4S2/c1-16-3-10-22(35-16)36(33,34)28-25(32)27-19-5-7-20(8-6-19)30-13-11-17-15-18(4-9-21(17)24(30)31)23-26-12-14-29(23)2;1-14-2-7-21(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/h3-11,13,15H,12,14H2,1-2H3,(H2,27,28,32);2-7,9,11-13,24H,8,10H2,1H3,(H2,25,26,29).
What are the key properties of 1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-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;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 1002.19 g/mol, XLogP of 7.40, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;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 91490289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).