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

C25H25ClN6O5S2 — CID 20799875

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H25ClN6O5S2/c26-20-6-8-23(38-20)39(36,37)30-25(35)29-18-4-7-21(28-15-18)32-22(33)14-16-13-17(3-5-19(16)24(32)34)27-9-12-31-10-1-2-11-31/h3-8,13,15,27H,1-2,9-12,14H2,(H2,29,30,35)
InChIKeyAAMXOIZMMCWKNB-UHFFFAOYSA-N
MW589.10 g/mol
LogP3.54
Rot. Bonds8

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 20799875) has the molecular formula C25H25ClN6O5S2 and a molecular weight of 589.10 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea
PubChem CID20799875
Molecular FormulaC25H25ClN6O5S2
Molecular Weight589.10 g/mol
Exact Mass588.10
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H25ClN6O5S2/c26-20-6-8-23(38-20)39(36,37)30-25(35)29-18-4-7-21(28-15-18)32-22(33)14-16-13-17(3-5-19(16)24(32)34)27-9-12-31-10-1-2-11-31/h3-8,13,15,27H,1-2,9-12,14H2,(H2,29,30,35)
InChIKeyAAMXOIZMMCWKNB-UHFFFAOYSA-N
XLogP3.54
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.10
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea (CID 20799875) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea is O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea?
The InChIKey is AAMXOIZMMCWKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O5S2/c26-20-6-8-23(38-20)39(36,37)30-25(35)29-18-4-7-21(28-15-18)32-22(33)14-16-13-17(3-5-19(16)24(32)34)27-9-12-31-10-1-2-11-31/h3-8,13,15,27H,1-2,9-12,14H2,(H2,29,30,35).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 589.10 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20799875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).