1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea

C25H25ClN6O6S2 — CID 91496905

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 91496905) has the molecular formula C25H25ClN6O6S2 and a molecular weight of 605.10 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 91496905
• Molecular Formula: C25H25ClN6O6S2
• Molecular Weight: 605.10 g/mol
• Exact Mass: 604.10
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(-n2c(O)c3ccc(NCCN4CCOCC4)cc3cc2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H25ClN6O6S2/c26-20-4-6-23(39-20)40(36,37)30-25(35)29-18-2-5-21(28-15-18)32-22(33)14-16-13-17(1-3-19(16)24(32)34)27-7-8-31-9-11-38-12-10-31/h1-6,13-15,27,34H,7-12H2,(H2,29,30,35)
• InChIKey: JLQVHQYRLWKLLN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 154.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.10
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea (CID 91496905) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea is O=C(Nc1ccc(-n2c(O)c3ccc(NCCN4CCOCC4)cc3cc2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The InChIKey is JLQVHQYRLWKLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O6S2/c26-20-4-6-23(39-20)40(36,37)30-25(35)29-18-2-5-21(28-15-18)32-22(33)14-16-13-17(1-3-19(16)24(32)34)27-7-8-31-9-11-38-12-10-31/h1-6,13-15,27,34H,7-12H2,(H2,29,30,35).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 605.10 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 91496905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).