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

C22H18FN5O3S2 — CID 142210214

IUPACethane;1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESCC.O=C(NSc1ccc(F)s1)Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1
InChIInChI=1S/C20H12FN5O3S2.C2H6/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;1-2/h1-10H,(H2,24,25,28);1-2H3
InChIKeyWZGOBRJWYUSDOS-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.58
Rot. Bonds4

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

ethane;1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 142210214) has the molecular formula C22H18FN5O3S2 and a molecular weight of 483.55 g/mol. Its IUPAC name is ethane;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 Nameethane;1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
PubChem CID142210214
Molecular FormulaC22H18FN5O3S2
Molecular Weight483.55 g/mol
Exact Mass483.08
IUPAC Nameethane;1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESCC.O=C(NSc1ccc(F)s1)Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1
InChIInChI=1S/C20H12FN5O3S2.C2H6/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;1-2/h1-10H,(H2,24,25,28);1-2H3
InChIKeyWZGOBRJWYUSDOS-UHFFFAOYSA-N
XLogP5.58
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.58
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 ethane;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 ethane;1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (CID 142210214) is ethane;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 ethane;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 ethane;1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is CC.O=C(NSc1ccc(F)s1)Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1.
What is the InChIKey of ethane;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 WZGOBRJWYUSDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN5O3S2.C2H6/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;1-2/h1-10H,(H2,24,25,28);1-2H3.
What are the key properties of ethane;1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
ethane;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 483.55 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 142210214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).