propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H18F11NO3S — CID 3286117

IUPACpropan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)C3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c2C(=O)OC(C)C)C1
InChIInChI=1S/C20H18F11NO3S/c1-7(2)35-13(33)11-9-5-4-8(3)6-10(9)36-12(11)32-14(34)15(21)16(22,23)18(26,27)20(30,31)19(28,29)17(15,24)25/h7-8H,4-6H2,1-3H3,(H,32,34)
InChIKeyQJDHJICTMLOWNY-UHFFFAOYSA-N
MW561.41 g/mol
LogP6.28
Rot. Bonds4

About propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3286117) has the molecular formula C20H18F11NO3S and a molecular weight of 561.41 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3286117
Molecular FormulaC20H18F11NO3S
Molecular Weight561.41 g/mol
Exact Mass561.08
IUPAC Namepropan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)C3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c2C(=O)OC(C)C)C1
InChIInChI=1S/C20H18F11NO3S/c1-7(2)35-13(33)11-9-5-4-8(3)6-10(9)36-12(11)32-14(34)15(21)16(22,23)18(26,27)20(30,31)19(28,29)17(15,24)25/h7-8H,4-6H2,1-3H3,(H,32,34)
InChIKeyQJDHJICTMLOWNY-UHFFFAOYSA-N
XLogP6.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.41
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1358345
trans-(1S,2S)-2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11878466
propan-2-yl 6-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3654721
propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40543383
propan-2-yl (6S)-2-[(3,5-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1221238
propan-2-yl 2-(3-cyclopentylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4676430
propan-2-yl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4310550
propan-2-yl 6-methyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55726788
propan-2-yl (6S)-6-methyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1022761
(1R,2R,3R,4R)-3-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712902
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3286117) is propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(sc(NC(=O)C3(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)c2C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QJDHJICTMLOWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F11NO3S/c1-7(2)35-13(33)11-9-5-4-8(3)6-10(9)36-12(11)32-14(34)15(21)16(22,23)18(26,27)20(30,31)19(28,29)17(15,24)25/h7-8H,4-6H2,1-3H3,(H,32,34).
What are the key properties of propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 561.41 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3286117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).