propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C18H18F9NO3S — CID 3323507

IUPACpropyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCCC2
InChIInChI=1S/C18H18F9NO3S/c1-2-8-31-13(29)11-9-6-4-3-5-7-10(9)32-12(11)28-14(30)15(19,20)16(21,22)17(23,24)18(25,26)27/h2-8H2,1H3,(H,28,30)
InChIKeyJMIPXJQXSYMDGS-UHFFFAOYSA-N
MW499.40 g/mol
LogP5.99
Rot. Bonds7

About propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3323507) has the molecular formula C18H18F9NO3S and a molecular weight of 499.40 g/mol. Its IUPAC name is propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID3323507
Molecular FormulaC18H18F9NO3S
Molecular Weight499.40 g/mol
Exact Mass499.09
IUPAC Namepropyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCCC2
InChIInChI=1S/C18H18F9NO3S/c1-2-8-31-13(29)11-9-6-4-3-5-7-10(9)32-12(11)28-14(30)15(19,20)16(21,22)17(23,24)18(25,26)27/h2-8H2,1H3,(H,28,30)
InChIKeyJMIPXJQXSYMDGS-UHFFFAOYSA-N
XLogP5.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]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 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5018115
propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3299512
2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 5091755
propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5210024
ethyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5143899
propyl 2-[(2,2-dichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4205068
propan-2-yl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3286950
propyl 2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3397079
(1S,2R,3R,4S)-3-[(3-propoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6350988
2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3533611
propyl 2-(heptanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3608973
propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3368502

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3323507) is propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCCC2.
What is the InChIKey of propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is JMIPXJQXSYMDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F9NO3S/c1-2-8-31-13(29)11-9-6-4-3-5-7-10(9)32-12(11)28-14(30)15(19,20)16(21,22)17(23,24)18(25,26)27/h2-8H2,1H3,(H,28,30).
What are the key properties of propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 499.40 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3323507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).