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

C25H23F2NO4S — CID 4766214

IUPACethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C25H23F2NO4S/c1-2-31-24(30)21-19-13-10-17(15-6-4-3-5-7-15)14-20(19)33-23(21)28-22(29)16-8-11-18(12-9-16)32-25(26)27/h3-9,11-12,17,25H,2,10,13-14H2,1H3,(H,28,29)
InChIKeyBBSGOYQFWITANL-UHFFFAOYSA-N
MW471.53 g/mol
LogP6.05
Rot. Bonds7

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

ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4766214) has the molecular formula C25H23F2NO4S and a molecular weight of 471.53 g/mol. Its IUPAC name is ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4766214
Molecular FormulaC25H23F2NO4S
Molecular Weight471.53 g/mol
Exact Mass471.13
IUPAC Nameethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C25H23F2NO4S/c1-2-31-24(30)21-19-13-10-17(15-6-4-3-5-7-15)14-20(19)33-23(21)28-22(29)16-8-11-18(12-9-16)32-25(26)27/h3-9,11-12,17,25H,2,10,13-14H2,1H3,(H,28,29)
InChIKeyBBSGOYQFWITANL-UHFFFAOYSA-N
XLogP6.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095066
ethyl 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083
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 2-(2-bromobutanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71300044
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-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53290435
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4766214) is ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BBSGOYQFWITANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO4S/c1-2-31-24(30)21-19-13-10-17(15-6-4-3-5-7-15)14-20(19)33-23(21)28-22(29)16-8-11-18(12-9-16)32-25(26)27/h3-9,11-12,17,25H,2,10,13-14H2,1H3,(H,28,29).
What are the key properties of ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 471.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(difluoromethoxy)benzoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4766214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).