4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide

C18H17ClFNO4S — CID 60513103

IUPAC4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)s1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C18H17ClFNO4S/c19-16-3-2-15(26-16)14(22)1-4-17(23)21-6-5-11-7-13(20)8-12-9-24-10-25-18(11)12/h2-3,7-8H,1,4-6,9-10H2,(H,21,23)
InChIKeyXGOJNCAOMZPVDV-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.73
Rot. Bonds7

About 4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide

4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide (PubChem CID 60513103) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide
PubChem CID60513103
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Name4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)s1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C18H17ClFNO4S/c19-16-3-2-15(26-16)14(22)1-4-17(23)21-6-5-11-7-13(20)8-12-9-24-10-25-18(11)12/h2-3,7-8H,1,4-6,9-10H2,(H,21,23)
InChIKeyXGOJNCAOMZPVDV-UHFFFAOYSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide (CID 60513103) is 4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide is O=C(CCC(=O)c1ccc(Cl)s1)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide?
The InChIKey is XGOJNCAOMZPVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c19-16-3-2-15(26-16)14(22)1-4-17(23)21-6-5-11-7-13(20)8-12-9-24-10-25-18(11)12/h2-3,7-8H,1,4-6,9-10H2,(H,21,23).
What are the key properties of 4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide?
4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide has a molecular weight of 397.86 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 60513103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).