5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide

C21H18FNO4S — CID 86980953

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
SMILESO=C(NCC(O)c1ccc(F)cc1)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C21H18FNO4S/c22-15-4-1-13(2-5-15)16(24)12-23-21(25)20-8-7-19(28-20)14-3-6-17-18(11-14)27-10-9-26-17/h1-8,11,16,24H,9-10,12H2,(H,23,25)
InChIKeyCJNIWZNBWGKHQE-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.79
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide (PubChem CID 86980953) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
PubChem CID86980953
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
SMILESO=C(NCC(O)c1ccc(F)cc1)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C21H18FNO4S/c22-15-4-1-13(2-5-15)16(24)12-23-21(25)20-8-7-19(28-20)14-3-6-17-18(11-14)27-10-9-26-17/h1-8,11,16,24H,9-10,12H2,(H,23,25)
InChIKeyCJNIWZNBWGKHQE-UHFFFAOYSA-N
XLogP3.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 124760210
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 94317247
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide
CID 35812191
N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride
CID 119498871
5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 46083037
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride
CID 120944955
2-N,5-N-bis[2-hydroxy-2-(4-methylphenyl)ethyl]thiophene-2,5-dicarboxamide
CID 112827264
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol
CID 60897392
N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 55805782
5-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 97042443
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]benzamide
CID 119099537
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 42938180

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide (CID 86980953) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide is O=C(NCC(O)c1ccc(F)cc1)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide?
The InChIKey is CJNIWZNBWGKHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c22-15-4-1-13(2-5-15)16(24)12-23-21(25)20-8-7-19(28-20)14-3-6-17-18(11-14)27-10-9-26-17/h1-8,11,16,24H,9-10,12H2,(H,23,25).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide is sourced from PubChem (CID 86980953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).