ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H18F5NO3S — CID 46095066

IUPACethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C24H18F5NO3S/c1-2-33-24(32)15-13-9-8-12(11-6-4-3-5-7-11)10-14(13)34-23(15)30-22(31)16-17(25)19(27)21(29)20(28)18(16)26/h3-7,12H,2,8-10H2,1H3,(H,30,31)
InChIKeyAENUROKAXCAPJM-UHFFFAOYSA-N
MW495.47 g/mol
LogP6.15
Rot. Bonds5

About ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46095066) has the molecular formula C24H18F5NO3S and a molecular weight of 495.47 g/mol. Its IUPAC name is ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID46095066
Molecular FormulaC24H18F5NO3S
Molecular Weight495.47 g/mol
Exact Mass495.09
IUPAC Nameethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C24H18F5NO3S/c1-2-33-24(32)15-13-9-8-12(11-6-4-3-5-7-11)10-14(13)34-23(15)30-22(31)16-17(25)19(27)21(29)20(28)18(16)26/h3-7,12H,2,8-10H2,1H3,(H,30,31)
InChIKeyAENUROKAXCAPJM-UHFFFAOYSA-N
XLogP6.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083
ethyl 2-(2-bromobutanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71300044
ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4766214
ethyl (6S)-2-(cyclobutanecarbonylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 997752
ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92760888
ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1007800
ethyl (6R)-6-phenyl-2-[[(2S)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92771986
ethyl 2-[[(E)-but-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095014
ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095055
5-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid
CID 17377993
5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573906
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92762026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46095066) is ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AENUROKAXCAPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5NO3S/c1-2-33-24(32)15-13-9-8-12(11-6-4-3-5-7-11)10-14(13)34-23(15)30-22(31)16-17(25)19(27)21(29)20(28)18(16)26/h3-7,12H,2,8-10H2,1H3,(H,30,31).
What are the key properties of ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 495.47 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46095066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).