methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate

C17H9BrF9NO3S — CID 4200950

IUPACmethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H9BrF9NO3S/c1-31-12(29)10-9(7-2-4-8(18)5-3-7)6-32-11(10)28-13(30)14(19,20)15(21,22)16(23,24)17(25,26)27/h2-6H,1H3,(H,28,30)
InChIKeyDUIAZDZROSMTBO-UHFFFAOYSA-N
MW558.22 g/mol
LogP6.37
Rot. Bonds6

About methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate (PubChem CID 4200950) has the molecular formula C17H9BrF9NO3S and a molecular weight of 558.22 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
PubChem CID4200950
Molecular FormulaC17H9BrF9NO3S
Molecular Weight558.22 g/mol
Exact Mass556.93
IUPAC Namemethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H9BrF9NO3S/c1-31-12(29)10-9(7-2-4-8(18)5-3-7)6-32-11(10)28-13(30)14(19,20)15(21,22)16(23,24)17(25,26)27/h2-6H,1H3,(H,28,30)
InChIKeyDUIAZDZROSMTBO-UHFFFAOYSA-N
XLogP6.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.22
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
CID 4549710
methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
CID 4280410
methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3420148
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 4-(4-bromophenyl)-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 4578227
ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 4180955
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4088675
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1000679
(1S,6S)-6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1350067
(1S,6R)-6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1350068

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate (CID 4200950) is methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate?
The InChIKey is DUIAZDZROSMTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF9NO3S/c1-31-12(29)10-9(7-2-4-8(18)5-3-7)6-32-11(10)28-13(30)14(19,20)15(21,22)16(23,24)17(25,26)27/h2-6H,1H3,(H,28,30).
What are the key properties of methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate has a molecular weight of 558.22 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 4200950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).