3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide

C17H12F3N3O3S — CID 142794804

IUPAC3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2ccccc2c1NC(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)26-10-5-3-4-9(8-10)22-16(25)23-13-11-6-1-2-7-12(11)27-14(13)15(21)24/h1-8H,(H2,21,24)(H2,22,23,25)
InChIKeyHQLKAOVSVXALGA-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.54
Rot. Bonds4

About 3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide

3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide (PubChem CID 142794804) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is 3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide
PubChem CID142794804
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2ccccc2c1NC(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)26-10-5-3-4-9(8-10)22-16(25)23-13-11-6-1-2-7-12(11)27-14(13)15(21)24/h1-8H,(H2,21,24)(H2,22,23,25)
InChIKeyHQLKAOVSVXALGA-UHFFFAOYSA-N
XLogP4.54
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-3-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 66545932
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
2-naphthalen-1-yl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751670
2-[(3-fluorophenyl)carbamoylamino]-4-(trifluoromethoxy)benzamide
CID 156854184
2-chloro-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]propanamide
CID 43328961
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
1-(1-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-1-ium-2-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 162542090
4-amino-N-[3-(trifluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 60848453
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 94818397

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide (CID 142794804) is 3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide is NC(=O)c1sc2ccccc2c1NC(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is HQLKAOVSVXALGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c18-17(19,20)26-10-5-3-4-9(8-10)22-16(25)23-13-11-6-1-2-7-12(11)27-14(13)15(21)24/h1-8H,(H2,21,24)(H2,22,23,25).
What are the key properties of 3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide?
3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 395.36 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 142794804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).