1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea

C51H47Cl3N10O10S4 — CID 91416890

IUPAC1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea
SMILESCc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(C5=NCCN5C)ccc4C3=O)cc2)cc1Cl.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C26H25Cl2N5O5S2.C25H22ClN5O5S2/c27-21-15-23(39-24(21)28)40(37,38)31-26(36)30-17-3-6-19(7-4-17)33-22(34)14-16-13-18(5-8-20(16)25(33)35)29-9-12-32-10-1-2-11-32;1-14-20(26)13-22(37-14)38(35,36)29-25(34)28-17-4-6-18(7-5-17)31-21(32)12-16-11-15(3-8-19(16)24(31)33)23-27-9-10-30(23)2/h3-8,13,15,29H,1-2,9-12,14H2,(H2,30,31,36);3-8,11,13H,9-10,12H2,1-2H3,(H2,28,29,34)
InChIKeyYBJBKQPVXPYFAZ-UHFFFAOYSA-N
MW1194.62 g/mol
LogP8.44
Rot. Bonds13

About 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea

1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 91416890) has the molecular formula C51H47Cl3N10O10S4 and a molecular weight of 1194.62 g/mol. Its IUPAC name is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea
PubChem CID91416890
Molecular FormulaC51H47Cl3N10O10S4
Molecular Weight1194.62 g/mol
Exact Mass1192.14
IUPAC Name1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea
SMILESCc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(C5=NCCN5C)ccc4C3=O)cc2)cc1Cl.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C26H25Cl2N5O5S2.C25H22ClN5O5S2/c27-21-15-23(39-24(21)28)40(37,38)31-26(36)30-17-3-6-19(7-4-17)33-22(34)14-16-13-18(5-8-20(16)25(33)35)29-9-12-32-10-1-2-11-32;1-14-20(26)13-22(37-14)38(35,36)29-25(34)28-17-4-6-18(7-5-17)31-21(32)12-16-11-15(3-8-19(16)24(31)33)23-27-9-10-30(23)2/h3-8,13,15,29H,1-2,9-12,14H2,(H2,30,31,36);3-8,11,13H,9-10,12H2,1-2H3,(H2,28,29,34)
InChIKeyYBJBKQPVXPYFAZ-UHFFFAOYSA-N
XLogP8.44
TPSA256.17 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.62
LogP ≤ 58.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea?
The IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea (CID 91416890) is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea?
The canonical SMILES for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea is Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(C5=NCCN5C)ccc4C3=O)cc2)cc1Cl.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea?
The InChIKey is YBJBKQPVXPYFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O5S2.C25H22ClN5O5S2/c27-21-15-23(39-24(21)28)40(37,38)31-26(36)30-17-3-6-19(7-4-17)33-22(34)14-16-13-18(5-8-20(16)25(33)35)29-9-12-32-10-1-2-11-32;1-14-20(26)13-22(37-14)38(35,36)29-25(34)28-17-4-6-18(7-5-17)31-21(32)12-16-11-15(3-8-19(16)24(31)33)23-27-9-10-30(23)2/h3-8,13,15,29H,1-2,9-12,14H2,(H2,30,31,36);3-8,11,13H,9-10,12H2,1-2H3,(H2,28,29,34).
What are the key properties of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea?
1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 1194.62 g/mol, XLogP of 8.44, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 91416890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).