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

C24H22F2N2O5S2 — CID 30269337

IUPACmethyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C24H22F2N2O5S2/c1-33-24(30)22-19-4-2-3-5-20(19)34-23(22)27-21(29)14-28(17-10-6-15(25)7-11-17)35(31,32)18-12-8-16(26)9-13-18/h6-13H,2-5,14H2,1H3,(H,27,29)
InChIKeyFHFDCBKMMYNIDF-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.53
Rot. Bonds7

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

methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 30269337) has the molecular formula C24H22F2N2O5S2 and a molecular weight of 520.58 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID30269337
Molecular FormulaC24H22F2N2O5S2
Molecular Weight520.58 g/mol
Exact Mass520.09
IUPAC Namemethyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C24H22F2N2O5S2/c1-33-24(30)22-19-4-2-3-5-20(19)34-23(22)27-21(29)14-28(17-10-6-15(25)7-11-17)35(31,32)18-12-8-16(26)9-13-18/h6-13H,2-5,14H2,1H3,(H,27,29)
InChIKeyFHFDCBKMMYNIDF-UHFFFAOYSA-N
XLogP4.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126128414
methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126118316
methyl 2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126139404
ethyl 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126145897
ethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4261979
methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126155255
ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126181621
methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126121502
ethyl 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126117930
ethyl 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3959654
ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126137906
ethyl 2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126119395

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 30269337) is methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FHFDCBKMMYNIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O5S2/c1-33-24(30)22-19-4-2-3-5-20(19)34-23(22)27-21(29)14-28(17-10-6-15(25)7-11-17)35(31,32)18-12-8-16(26)9-13-18/h6-13H,2-5,14H2,1H3,(H,27,29).
What are the key properties of methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 520.58 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 30269337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).