methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H19FN2O3S — CID 9098938

IUPACmethyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CNc2cccc(F)c2)sc2c1CCCC2
InChIInChI=1S/C18H19FN2O3S/c1-24-18(23)16-13-7-2-3-8-14(13)25-17(16)21-15(22)10-20-12-6-4-5-11(19)9-12/h4-6,9,20H,2-3,7-8,10H2,1H3,(H,21,22)
InChIKeyXTQMEEWIBHBNOU-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.60
Rot. Bonds5

About methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 9098938) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID9098938
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Namemethyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CNc2cccc(F)c2)sc2c1CCCC2
InChIInChI=1S/C18H19FN2O3S/c1-24-18(23)16-13-7-2-3-8-14(13)25-17(16)21-15(22)10-20-12-6-4-5-11(19)9-12/h4-6,9,20H,2-3,7-8,10H2,1H3,(H,21,22)
InChIKeyXTQMEEWIBHBNOU-UHFFFAOYSA-N
XLogP3.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9101900
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22305171
ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7922722
methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55437524
ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 37274773
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40986114
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100508121
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
methyl (6S)-2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2503552

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 9098938) is methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CNc2cccc(F)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XTQMEEWIBHBNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-24-18(23)16-13-7-2-3-8-14(13)25-17(16)21-15(22)10-20-12-6-4-5-11(19)9-12/h4-6,9,20H,2-3,7-8,10H2,1H3,(H,21,22).
What are the key properties of methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 9098938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).