2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide

C17H15ClFNO4S — CID 70820422

IUPAC2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESO=C(COc1cc(F)ccc1Cl)NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H15ClFNO4S/c18-13-6-5-11(19)9-15(13)24-10-17(21)20-14-7-8-25(22,23)16-4-2-1-3-12(14)16/h1-6,9,14H,7-8,10H2,(H,20,21)
InChIKeyBRRVNCZWRYPQLE-UHFFFAOYSA-N
MW383.83 g/mol
LogP2.89
Rot. Bonds4

About 2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide

2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide (PubChem CID 70820422) has the molecular formula C17H15ClFNO4S and a molecular weight of 383.83 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide
PubChem CID70820422
Molecular FormulaC17H15ClFNO4S
Molecular Weight383.83 g/mol
Exact Mass383.04
IUPAC Name2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESO=C(COc1cc(F)ccc1Cl)NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H15ClFNO4S/c18-13-6-5-11(19)9-15(13)24-10-17(21)20-14-7-8-25(22,23)16-4-2-1-3-12(14)16/h1-6,9,14H,7-8,10H2,(H,20,21)
InChIKeyBRRVNCZWRYPQLE-UHFFFAOYSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-chloro-5-fluorophenoxy)ethyl]-3-(2-methylsulfonylphenyl)propan-1-amine
CID 144096985
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-2-(2-methylsulfonylphenyl)ethanamine
CID 144096995
2-(2-chloro-5-fluorophenoxy)-N-[(5-chloro-2-methylsulfonylphenyl)methyl]ethanamine;hydrochloride
CID 145963761
N-[2-(2,5-difluorophenoxy)ethyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride
CID 145967562
N-[2-(2,5-difluorophenoxy)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride
CID 145972633
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride
CID 145977627
2-(2-chloro-5-fluorophenoxy)-N-[(2-methylsulfonylphenyl)methyl]ethanamine;hydrochloride
CID 145967270
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-1-(2-methylsulfonylphenyl)ethanamine;hydrochloride
CID 145963832
N-[2-(2-chloro-5-fluorophenoxy)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine;hydrochloride
CID 145975365
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenoxyacetamide
CID 18115528
2-(2-chlorophenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-fluorobenzyl)acetamide
CID 16013224
2-(2-chlorophenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(2-fluorobenzyl)acetamide
CID 16436126

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The IUPAC name of 2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide (CID 70820422) is 2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide.
What is the SMILES notation for 2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The canonical SMILES for 2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide is O=C(COc1cc(F)ccc1Cl)NC1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The InChIKey is BRRVNCZWRYPQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO4S/c18-13-6-5-11(19)9-15(13)24-10-17(21)20-14-7-8-25(22,23)16-4-2-1-3-12(14)16/h1-6,9,14H,7-8,10H2,(H,20,21).
What are the key properties of 2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide has a molecular weight of 383.83 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluorophenoxy)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)acetamide is sourced from PubChem (CID 70820422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).