propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H16F9NO3S — CID 5210024

IUPACpropan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C17H16F9NO3S/c1-7(2)30-12(28)10-8-5-3-4-6-9(8)31-11(10)27-13(29)14(18,19)15(20,21)16(22,23)17(24,25)26/h7H,3-6H2,1-2H3,(H,27,29)
InChIKeyDYQHNONDDXBWGF-UHFFFAOYSA-N
MW485.37 g/mol
LogP5.60
Rot. Bonds6

About propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5210024) has the molecular formula C17H16F9NO3S and a molecular weight of 485.37 g/mol. Its IUPAC name is propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5210024
Molecular FormulaC17H16F9NO3S
Molecular Weight485.37 g/mol
Exact Mass485.07
IUPAC Namepropan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C17H16F9NO3S/c1-7(2)30-12(28)10-8-5-3-4-6-9(8)31-11(10)27-13(29)14(18,19)15(20,21)16(22,23)17(24,25)26/h7H,3-6H2,1-2H3,(H,27,29)
InChIKeyDYQHNONDDXBWGF-UHFFFAOYSA-N
XLogP5.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3323507
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-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659
propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 78864337
propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751
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
(E)-4-oxo-4-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]but-2-enoic acid
CID 903698
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
(1R,2R,3S,4R)-3-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124719649

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DYQHNONDDXBWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F9NO3S/c1-7(2)30-12(28)10-8-5-3-4-6-9(8)31-11(10)27-13(29)14(18,19)15(20,21)16(22,23)17(24,25)26/h7H,3-6H2,1-2H3,(H,27,29).
What are the key properties of propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 485.37 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5210024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).