1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

C20H12FN5O3S2 — CID 142210215

IUPAC1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESO=C(NSc1ccc(F)s1)Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1
InChIInChI=1S/C20H12FN5O3S2/c21-16-2-4-18(30-16)31-25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(29-10-23-14)8-13(11)19(26)27/h1-10H,(H2,24,25,28)
InChIKeyJKNKCNGZTCPJLP-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.56
Rot. Bonds4

About 1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 142210215) has the molecular formula C20H12FN5O3S2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
PubChem CID142210215
Molecular FormulaC20H12FN5O3S2
Molecular Weight453.48 g/mol
Exact Mass453.04
IUPAC Name1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESO=C(NSc1ccc(F)s1)Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1
InChIInChI=1S/C20H12FN5O3S2/c21-16-2-4-18(30-16)31-25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(29-10-23-14)8-13(11)19(26)27/h1-10H,(H2,24,25,28)
InChIKeyJKNKCNGZTCPJLP-UHFFFAOYSA-N
XLogP4.56
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (CID 142210215) is 1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is O=C(NSc1ccc(F)s1)Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1.
What is the InChIKey of 1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The InChIKey is JKNKCNGZTCPJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN5O3S2/c21-16-2-4-18(30-16)31-25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(29-10-23-14)8-13(11)19(26)27/h1-10H,(H2,24,25,28).
What are the key properties of 1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea has a molecular weight of 453.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is sourced from PubChem (CID 142210215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).