N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide

C18H13ClFNO3S — CID 112821369

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCO2)c1cc2cc(F)ccc2s1
InChIInChI=1S/C18H13ClFNO3S/c19-13-5-10(6-14-17(13)24-4-3-23-14)9-21-18(22)16-8-11-7-12(20)1-2-15(11)25-16/h1-2,5-8H,3-4,9H2,(H,21,22)
InChIKeyMJLFFLJOJRPTPH-UHFFFAOYSA-N
MW377.82 g/mol
LogP4.39
Rot. Bonds3

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 112821369) has the molecular formula C18H13ClFNO3S and a molecular weight of 377.82 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide
PubChem CID112821369
Molecular FormulaC18H13ClFNO3S
Molecular Weight377.82 g/mol
Exact Mass377.03
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCO2)c1cc2cc(F)ccc2s1
InChIInChI=1S/C18H13ClFNO3S/c19-13-5-10(6-14-17(13)24-4-3-23-14)9-21-18(22)16-8-11-7-12(20)1-2-15(11)25-16/h1-2,5-8H,3-4,9H2,(H,21,22)
InChIKeyMJLFFLJOJRPTPH-UHFFFAOYSA-N
XLogP4.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 27259768
5-fluoro-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 55689322
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-ethyl-1,3-thiazole-5-carboxamide
CID 86847555
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 78864705
4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide
CID 78867408
5-fluoro-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26643926
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1H-indole-2-carboxamide
CID 78864542
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 31557108
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 112837952
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 78864681
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-fluorophenoxy)butanamide
CID 78867067

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide (CID 112821369) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide is O=C(NCc1cc(Cl)c2c(c1)OCCO2)c1cc2cc(F)ccc2s1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is MJLFFLJOJRPTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3S/c19-13-5-10(6-14-17(13)24-4-3-23-14)9-21-18(22)16-8-11-7-12(20)1-2-15(11)25-16/h1-2,5-8H,3-4,9H2,(H,21,22).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 377.82 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 112821369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).