1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

C51H49Cl2N9O11S4 — CID 91452651

IUPAC1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
SMILESCc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4c(ccc5c4CCN5)C3=O)cc2)cc1Cl.Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(NCCCN5CCOCC5)ccc4C3=O)cc2)cc1Cl
InChIInChI=1S/C28H30ClN5O6S2.C23H19ClN4O5S2/c1-18-24(29)17-26(41-18)42(38,39)32-28(37)31-20-3-6-22(7-4-20)34-25(35)16-19-15-21(5-8-23(19)27(34)36)30-9-2-10-33-11-13-40-14-12-33;1-12-18(24)11-21(34-12)35(32,33)27-23(31)26-13-2-4-14(5-3-13)28-20(29)10-17-15-8-9-25-19(15)7-6-16(17)22(28)30/h3-8,15,17,30H,2,9-14,16H2,1H3,(H2,31,32,37);2-7,11,25H,8-10H2,1H3,(H2,26,27,31)
InChIKeyLKJRIPZMQVJCHP-UHFFFAOYSA-N
MW1163.18 g/mol
LogP8.00
Rot. Bonds13

About 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 91452651) has the molecular formula C51H49Cl2N9O11S4 and a molecular weight of 1163.18 g/mol. Its IUPAC name is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
PubChem CID91452651
Molecular FormulaC51H49Cl2N9O11S4
Molecular Weight1163.18 g/mol
Exact Mass1161.18
IUPAC Name1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
SMILESCc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4c(ccc5c4CCN5)C3=O)cc2)cc1Cl.Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(NCCCN5CCOCC5)ccc4C3=O)cc2)cc1Cl
InChIInChI=1S/C28H30ClN5O6S2.C23H19ClN4O5S2/c1-18-24(29)17-26(41-18)42(38,39)32-28(37)31-20-3-6-22(7-4-20)34-25(35)16-19-15-21(5-8-23(19)27(34)36)30-9-2-10-33-11-13-40-14-12-33;1-12-18(24)11-21(34-12)35(32,33)27-23(31)26-13-2-4-14(5-3-13)28-20(29)10-17-15-8-9-25-19(15)7-6-16(17)22(28)30/h3-8,15,17,30H,2,9-14,16H2,1H3,(H2,31,32,37);2-7,11,25H,8-10H2,1H3,(H2,26,27,31)
InChIKeyLKJRIPZMQVJCHP-UHFFFAOYSA-N
XLogP8.00
TPSA261.83 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001163.18
LogP ≤ 58.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-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-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (CID 91452651) is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The canonical SMILES for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4c(ccc5c4CCN5)C3=O)cc2)cc1Cl.Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(NCCCN5CCOCC5)ccc4C3=O)cc2)cc1Cl.
What is the InChIKey of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The InChIKey is LKJRIPZMQVJCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O6S2.C23H19ClN4O5S2/c1-18-24(29)17-26(41-18)42(38,39)32-28(37)31-20-3-6-22(7-4-20)34-25(35)16-19-15-21(5-8-23(19)27(34)36)30-9-2-10-33-11-13-40-14-12-33;1-12-18(24)11-21(34-12)35(32,33)27-23(31)26-13-2-4-14(5-3-13)28-20(29)10-17-15-8-9-25-19(15)7-6-16(17)22(28)30/h3-8,15,17,30H,2,9-14,16H2,1H3,(H2,31,32,37);2-7,11,25H,8-10H2,1H3,(H2,26,27,31).
What are the key properties of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 1163.18 g/mol, XLogP of 8.00, 13 rotatable bonds, 6 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-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 91452651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).