1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

C24H19ClN4O6S2 — CID 20799327

IUPAC1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
SMILESCc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(C5=NCCO5)ccc4C3=O)cc2)cc1Cl
InChIInChI=1S/C24H19ClN4O6S2/c1-13-19(25)12-21(36-13)37(33,34)28-24(32)27-16-3-5-17(6-4-16)29-20(30)11-15-10-14(22-26-8-9-35-22)2-7-18(15)23(29)31/h2-7,10,12H,8-9,11H2,1H3,(H2,27,28,32)
InChIKeyANPZCOQLLNIFTI-UHFFFAOYSA-N
MW559.03 g/mol
LogP3.73
Rot. Bonds5

About 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 20799327) has the molecular formula C24H19ClN4O6S2 and a molecular weight of 559.03 g/mol. Its IUPAC name is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
PubChem CID20799327
Molecular FormulaC24H19ClN4O6S2
Molecular Weight559.03 g/mol
Exact Mass558.04
IUPAC Name1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
SMILESCc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(C5=NCCO5)ccc4C3=O)cc2)cc1Cl
InChIInChI=1S/C24H19ClN4O6S2/c1-13-19(25)12-21(36-13)37(33,34)28-24(32)27-16-3-5-17(6-4-16)29-20(30)11-15-10-14(22-26-8-9-35-22)2-7-18(15)23(29)31/h2-7,10,12H,8-9,11H2,1H3,(H2,27,28,32)
InChIKeyANPZCOQLLNIFTI-UHFFFAOYSA-N
XLogP3.73
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.03
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (CID 20799327) is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-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-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The canonical SMILES for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(C5=NCCO5)ccc4C3=O)cc2)cc1Cl.
What is the InChIKey of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The InChIKey is ANPZCOQLLNIFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O6S2/c1-13-19(25)12-21(36-13)37(33,34)28-24(32)27-16-3-5-17(6-4-16)29-20(30)11-15-10-14(22-26-8-9-35-22)2-7-18(15)23(29)31/h2-7,10,12H,8-9,11H2,1H3,(H2,27,28,32).
What are the key properties of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 559.03 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 20799327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).