ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid

C14H16F3NO5S — CID 159189776

IUPACethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1c(C(N)=O)sc2c1CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15NO3S.C2HF3O2/c1-2-16-12(15)9-7-5-3-4-6-8(7)17-10(9)11(13)14;3-2(4,5)1(6)7/h2-6H2,1H3,(H2,13,14);(H,6,7)
InChIKeyKNYBVMWJXDWYOH-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.54
Rot. Bonds3

About ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 159189776) has the molecular formula C14H16F3NO5S and a molecular weight of 367.35 g/mol. Its IUPAC name is ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID159189776
Molecular FormulaC14H16F3NO5S
Molecular Weight367.35 g/mol
Exact Mass367.07
IUPAC Nameethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1c(C(N)=O)sc2c1CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15NO3S.C2HF3O2/c1-2-16-12(15)9-7-5-3-4-6-8(7)17-10(9)11(13)14;3-2(4,5)1(6)7/h2-6H2,1H3,(H2,13,14);(H,6,7)
InChIKeyKNYBVMWJXDWYOH-UHFFFAOYSA-N
XLogP2.54
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 160806481
(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
ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate
CID 11223494
ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 71120816
ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53475213
3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
CID 69352287
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84560234
ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate
CID 171987489
ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5018115

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid (CID 159189776) is ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1c(C(N)=O)sc2c1CCCC2.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is KNYBVMWJXDWYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S.C2HF3O2/c1-2-16-12(15)9-7-5-3-4-6-8(7)17-10(9)11(13)14;3-2(4,5)1(6)7/h2-6H2,1H3,(H2,13,14);(H,6,7).
What are the key properties of ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 367.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159189776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).