4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid

C12H13F3N2O4S — CID 160806481

IUPAC4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1sc2c(c1C(N)=O)CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O2S.C2HF3O2/c11-9(13)7-5-3-1-2-4-6(5)15-8(7)10(12)14;3-2(4,5)1(6)7/h1-4H2,(H2,11,13)(H2,12,14);(H,6,7)
InChIKeySDTGXKUDEKOSGO-UHFFFAOYSA-N
MW338.31 g/mol
LogP1.46
Rot. Bonds2

About 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid

4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 160806481) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID160806481
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1sc2c(c1C(N)=O)CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O2S.C2HF3O2/c11-9(13)7-5-3-1-2-4-6(5)15-8(7)10(12)14;3-2(4,5)1(6)7/h1-4H2,(H2,11,13)(H2,12,14);(H,6,7)
InChIKeySDTGXKUDEKOSGO-UHFFFAOYSA-N
XLogP1.46
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid
CID 159189776
3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 142146921
3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
CID 69352287
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
(2S)-2-amino-2-phenylacetic acid;ethyl 1-(2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 157117026
2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 69352286
2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155388917
2-[(2-amino-2-oxoethanethioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17386363
2-N-thiophen-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
CID 11483606
2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 5091755
3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 82398824
2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3533611

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid (CID 160806481) is 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1sc2c(c1C(N)=O)CCCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SDTGXKUDEKOSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S.C2HF3O2/c11-9(13)7-5-3-1-2-4-6(5)15-8(7)10(12)14;3-2(4,5)1(6)7/h1-4H2,(H2,11,13)(H2,12,14);(H,6,7).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid?
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 338.31 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160806481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).