1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

C23H20FN5O5S2 — CID 20799370

About 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799370) has the molecular formula C23H20FN5O5S2 and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
• PubChem CID: 20799370
• Molecular Formula: C23H20FN5O5S2
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.09
• IUPAC Name: 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
• SMILES: O=C(Nc1ccc(N2C(=O)Cc3cc(NCC4CC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C23H20FN5O5S2/c24-18-6-8-21(35-18)36(33,34)28-23(32)27-16-4-7-19(26-12-16)29-20(30)10-14-9-15(25-11-13-1-2-13)3-5-17(14)22(29)31/h3-9,12-13,25H,1-2,10-11H2,(H2,27,28,32)
• InChIKey: WQPIYWQCYVVJNG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799370) is 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3cc(NCC4CC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.

What is the InChIKey of 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

The InChIKey is WQPIYWQCYVVJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O5S2/c24-18-6-8-21(35-18)36(33,34)28-23(32)27-16-4-7-19(26-12-16)29-20(30)10-14-9-15(25-11-13-1-2-13)3-5-17(14)22(29)31/h3-9,12-13,25H,1-2,10-11H2,(H2,27,28,32).

What are the key properties of 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 529.58 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[6-(cyclopropylmethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).