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

C26H25ClFN5O5S2 — CID 20799657

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C26H25ClFN5O5S2/c27-22-7-8-24(39-22)40(37,38)31-26(36)30-18-4-6-21(20(28)15-18)33-23(34)14-16-13-17(3-5-19(16)25(33)35)29-9-12-32-10-1-2-11-32/h3-8,13,15,29H,1-2,9-12,14H2,(H2,30,31,36)
InChIKeyYQXWEUAFCJOFOZ-UHFFFAOYSA-N
MW606.10 g/mol
LogP4.29
Rot. Bonds8

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea (PubChem CID 20799657) has the molecular formula C26H25ClFN5O5S2 and a molecular weight of 606.10 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
PubChem CID20799657
Molecular FormulaC26H25ClFN5O5S2
Molecular Weight606.10 g/mol
Exact Mass605.10
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C26H25ClFN5O5S2/c27-22-7-8-24(39-22)40(37,38)31-26(36)30-18-4-6-21(20(28)15-18)33-23(34)14-16-13-17(3-5-19(16)25(33)35)29-9-12-32-10-1-2-11-32/h3-8,13,15,29H,1-2,9-12,14H2,(H2,30,31,36)
InChIKeyYQXWEUAFCJOFOZ-UHFFFAOYSA-N
XLogP4.29
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.10
LogP ≤ 54.29
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-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea (CID 20799657) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea is O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
The InChIKey is YQXWEUAFCJOFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O5S2/c27-22-7-8-24(39-22)40(37,38)31-26(36)30-18-4-6-21(20(28)15-18)33-23(34)14-16-13-17(3-5-19(16)25(33)35)29-9-12-32-10-1-2-11-32/h3-8,13,15,29H,1-2,9-12,14H2,(H2,30,31,36).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea has a molecular weight of 606.10 g/mol, XLogP of 4.29, 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-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]urea is sourced from PubChem (CID 20799657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).