3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C14H9ClF3NO3S2 — CID 167968392

IUPAC3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1sc2cc(C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C14H9ClF3NO3S2/c15-11-9-2-1-7(14(16,17)18)5-10(9)23-12(11)13(20)19-8-3-4-24(21,22)6-8/h1-5,8H,6H2,(H,19,20)
InChIKeyWLZSHFZAVMKICJ-UHFFFAOYSA-N
MW395.81 g/mol
LogP3.61
Rot. Bonds2

About 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 167968392) has the molecular formula C14H9ClF3NO3S2 and a molecular weight of 395.81 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID167968392
Molecular FormulaC14H9ClF3NO3S2
Molecular Weight395.81 g/mol
Exact Mass394.97
IUPAC Name3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1sc2cc(C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C14H9ClF3NO3S2/c15-11-9-2-1-7(14(16,17)18)5-10(9)23-12(11)13(20)19-8-3-4-24(21,22)6-8/h1-5,8H,6H2,(H,19,20)
InChIKeyWLZSHFZAVMKICJ-UHFFFAOYSA-N
XLogP3.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethyl-1-benzothiophene-2-carboxamide
CID 166277122
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-benzothiophene-2-carboxamide
CID 2973977
3-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-benzothiophene-2-carboxamide
CID 1250772
3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 71897463
dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate
CID 99790836
3-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 71897034
3-chloro-N-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 97009690
3-chloro-N-(4-oxo-1H-pyridin-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 56797048
3-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-1-benzothiophene-2-carboxamide
CID 79516022
(2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide
CID 95097380
[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 86680280
3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 8938864

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 167968392) is 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is O=C(NC1C=CS(=O)(=O)C1)c1sc2cc(C(F)(F)F)ccc2c1Cl.
What is the InChIKey of 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WLZSHFZAVMKICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO3S2/c15-11-9-2-1-7(14(16,17)18)5-10(9)23-12(11)13(20)19-8-3-4-24(21,22)6-8/h1-5,8H,6H2,(H,19,20).
What are the key properties of 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 395.81 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 167968392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).