1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea

C24H23ClFN5O5S2 — CID 20799738

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
SMILESCN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O
InChIInChI=1S/C24H23ClFN5O5S2/c1-30(2)10-9-27-15-3-5-17-14(11-15)12-21(32)31(23(17)33)19-6-4-16(13-18(19)26)28-24(34)29-38(35,36)22-8-7-20(25)37-22/h3-8,11,13,27H,9-10,12H2,1-2H3,(H2,28,29,34)
InChIKeyINLXGQOXSSSIPU-UHFFFAOYSA-N
MW580.06 g/mol
LogP3.75
Rot. Bonds8

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea (PubChem CID 20799738) has the molecular formula C24H23ClFN5O5S2 and a molecular weight of 580.06 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
PubChem CID20799738
Molecular FormulaC24H23ClFN5O5S2
Molecular Weight580.06 g/mol
Exact Mass579.08
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
SMILESCN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O
InChIInChI=1S/C24H23ClFN5O5S2/c1-30(2)10-9-27-15-3-5-17-14(11-15)12-21(32)31(23(17)33)19-6-4-16(13-18(19)26)28-24(34)29-38(35,36)22-8-7-20(25)37-22/h3-8,11,13,27H,9-10,12H2,1-2H3,(H2,28,29,34)
InChIKeyINLXGQOXSSSIPU-UHFFFAOYSA-N
XLogP3.75
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.06
LogP ≤ 53.75
H-Bond Donors ≤ 53
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-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea (CID 20799738) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea is CN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The InChIKey is INLXGQOXSSSIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O5S2/c1-30(2)10-9-27-15-3-5-17-14(11-15)12-21(32)31(23(17)33)19-6-4-16(13-18(19)26)28-24(34)29-38(35,36)22-8-7-20(25)37-22/h3-8,11,13,27H,9-10,12H2,1-2H3,(H2,28,29,34).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea has a molecular weight of 580.06 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]urea is sourced from PubChem (CID 20799738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).