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

C23H23FN6O5S2 — CID 20799351

IUPAC1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESCN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O
InChIInChI=1S/C23H23FN6O5S2/c1-29(2)10-9-25-15-3-5-17-14(11-15)12-20(31)30(22(17)32)19-7-4-16(13-26-19)27-23(33)28-37(34,35)21-8-6-18(24)36-21/h3-8,11,13,25H,9-10,12H2,1-2H3,(H2,27,28,33)
InChIKeyKRWIXVYKLVRRSG-UHFFFAOYSA-N
MW546.61 g/mol
LogP2.50
Rot. Bonds8

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

1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799351) has the molecular formula C23H23FN6O5S2 and a molecular weight of 546.61 g/mol. Its IUPAC name is 1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20799351
Molecular FormulaC23H23FN6O5S2
Molecular Weight546.61 g/mol
Exact Mass546.12
IUPAC Name1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESCN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O
InChIInChI=1S/C23H23FN6O5S2/c1-29(2)10-9-25-15-3-5-17-14(11-15)12-20(31)30(22(17)32)19-7-4-16(13-26-19)27-23(33)28-37(34,35)21-8-6-18(24)36-21/h3-8,11,13,25H,9-10,12H2,1-2H3,(H2,27,28,33)
InChIKeyKRWIXVYKLVRRSG-UHFFFAOYSA-N
XLogP2.50
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 52.50
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-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799351) is 1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is CN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.
What is the InChIKey of 1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is KRWIXVYKLVRRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O5S2/c1-29(2)10-9-25-15-3-5-17-14(11-15)12-20(31)30(22(17)32)19-7-4-16(13-26-19)27-23(33)28-37(34,35)21-8-6-18(24)36-21/h3-8,11,13,25H,9-10,12H2,1-2H3,(H2,27,28,33).
What are the key properties of 1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 546.61 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[2-(dimethylamino)ethylamino]-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).