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

C19H21FN2O5S2 — CID 22305171

IUPACmethyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CNc2cccc(S(C)(=O)=O)c2F)sc2c1CCCC2
InChIInChI=1S/C19H21FN2O5S2/c1-27-19(24)16-11-6-3-4-8-13(11)28-18(16)22-15(23)10-21-12-7-5-9-14(17(12)20)29(2,25)26/h5,7,9,21H,3-4,6,8,10H2,1-2H3,(H,22,23)
InChIKeyXEVBDCBPNZCOCI-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.01
Rot. Bonds6

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

methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22305171) has the molecular formula C19H21FN2O5S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22305171
Molecular FormulaC19H21FN2O5S2
Molecular Weight440.52 g/mol
Exact Mass440.09
IUPAC Namemethyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CNc2cccc(S(C)(=O)=O)c2F)sc2c1CCCC2
InChIInChI=1S/C19H21FN2O5S2/c1-27-19(24)16-11-6-3-4-8-13(11)28-18(16)22-15(23)10-21-12-7-5-9-14(17(12)20)29(2,25)26/h5,7,9,21H,3-4,6,8,10H2,1-2H3,(H,22,23)
InChIKeyXEVBDCBPNZCOCI-UHFFFAOYSA-N
XLogP3.01
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[2-(2-methylsulfanylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55437524
methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9098938
ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22305251
methyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41139603
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
ethyl 2-[[2-(2-ethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9102202
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7565673
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9103871
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[[2-(2,5-diethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 24562377
methyl 2-[[2-(3-chloro-4-methoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9101900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22305171) is methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CNc2cccc(S(C)(=O)=O)c2F)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XEVBDCBPNZCOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S2/c1-27-19(24)16-11-6-3-4-8-13(11)28-18(16)22-15(23)10-21-12-7-5-9-14(17(12)20)29(2,25)26/h5,7,9,21H,3-4,6,8,10H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22305171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).