1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C26H25Cl2N5O5S2 — CID 20799127

About 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20799127) has the molecular formula C26H25Cl2N5O5S2 and a molecular weight of 622.56 g/mol. Its IUPAC name is 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• PubChem CID: 20799127
• Molecular Formula: C26H25Cl2N5O5S2
• Molecular Weight: 622.56 g/mol
• Exact Mass: 621.07
• IUPAC Name: 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• SMILES: O=C(Nc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C26H25Cl2N5O5S2/c27-21-16-19(30-26(35)31-40(36,37)24-6-5-23(28)39-24)2-4-22(21)33-9-7-17-15-18(1-3-20(17)25(33)34)29-8-10-32-11-13-38-14-12-32/h1-7,9,15-16,29H,8,10-14H2,(H2,30,31,35)
• InChIKey: SKRIQSNPYKQKHQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20799127) is 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The InChIKey is SKRIQSNPYKQKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O5S2/c27-21-16-19(30-26(35)31-40(36,37)24-6-5-23(28)39-24)2-4-22(21)33-9-7-17-15-18(1-3-20(17)25(33)34)29-8-10-32-11-13-38-14-12-32/h1-7,9,15-16,29H,8,10-14H2,(H2,30,31,35).

What are the key properties of 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 622.56 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).