methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate

C19H10F13NO3S — CID 19177862

IUPACmethyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H10F13NO3S/c1-36-12(34)9-7-10(8-5-3-2-4-6-8)37-11(9)33-13(35)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-7H,1H3,(H,33,35)
InChIKeyXVFISVCKOHRRDP-UHFFFAOYSA-N
MW579.33 g/mol
LogP6.88
Rot. Bonds8

About methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate

methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate (PubChem CID 19177862) has the molecular formula C19H10F13NO3S and a molecular weight of 579.33 g/mol. Its IUPAC name is methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate
PubChem CID19177862
Molecular FormulaC19H10F13NO3S
Molecular Weight579.33 g/mol
Exact Mass579.02
IUPAC Namemethyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H10F13NO3S/c1-36-12(34)9-7-10(8-5-3-2-4-6-8)37-11(9)33-13(35)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-7H,1H3,(H,33,35)
InChIKeyXVFISVCKOHRRDP-UHFFFAOYSA-N
XLogP6.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.33
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1187070
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19649348
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
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
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-phenylnonanamide
CID 3421010
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1020943
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate
CID 4121907
methyl 5-phenyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 3287922
methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 2793425
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(3-methoxyphenyl)nonanamide
CID 3510887

Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate (CID 19177862) is methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate?
The InChIKey is XVFISVCKOHRRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F13NO3S/c1-36-12(34)9-7-10(8-5-3-2-4-6-8)37-11(9)33-13(35)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-7H,1H3,(H,33,35).
What are the key properties of methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate?
methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate has a molecular weight of 579.33 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19177862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).