2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H21F7N2O2S — CID 5085472

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2C(N)=O)C1
InChIInChI=1S/C18H21F7N2O2S/c1-4-15(2,3)8-5-6-9-10(7-8)30-13(11(9)12(26)28)27-14(29)16(19,20)17(21,22)18(23,24)25/h8H,4-7H2,1-3H3,(H2,26,28)(H,27,29)
InChIKeyCYKVBBNYEWXFAR-UHFFFAOYSA-N
MW462.43 g/mol
LogP5.16
Rot. Bonds6

About 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5085472) has the molecular formula C18H21F7N2O2S and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5085472
Molecular FormulaC18H21F7N2O2S
Molecular Weight462.43 g/mol
Exact Mass462.12
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2C(N)=O)C1
InChIInChI=1S/C18H21F7N2O2S/c1-4-15(2,3)8-5-6-9-10(7-8)30-13(11(9)12(26)28)27-14(29)16(19,20)17(21,22)18(23,24)25/h8H,4-7H2,1-3H3,(H2,26,28)(H,27,29)
InChIKeyCYKVBBNYEWXFAR-UHFFFAOYSA-N
XLogP5.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3309270
2-(3-chloropropanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4156399
(6S)-2-(cyclohexanecarbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6974784
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
6-[[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17378821
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558
trans-(1S,2S)-2-[[(6S)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11894872
2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4278594
(2R)-N-[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
CID 7027164
(2S)-N-[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
CID 7027166
(1S,6R)-6-[[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11894838
N-[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 40571332

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5085472) is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(C)(C)C1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2C(N)=O)C1.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CYKVBBNYEWXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F7N2O2S/c1-4-15(2,3)8-5-6-9-10(7-8)30-13(11(9)12(26)28)27-14(29)16(19,20)17(21,22)18(23,24)25/h8H,4-7H2,1-3H3,(H2,26,28)(H,27,29).
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5085472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).