2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H19F6N3O2S — CID 536478

IUPAC2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)C(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6N3O2S/c1-7(2)12(27)24-14(15(17,18)19,16(20,21)22)25-13-10(11(23)26)8-5-3-4-6-9(8)28-13/h7,25H,3-6H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyVJFBNDYVFUZBEZ-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.73
Rot. Bonds5

About 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 536478) has the molecular formula C16H19F6N3O2S and a molecular weight of 431.40 g/mol. Its IUPAC name is 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID536478
Molecular FormulaC16H19F6N3O2S
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)C(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6N3O2S/c1-7(2)12(27)24-14(15(17,18)19,16(20,21)22)25-13-10(11(23)26)8-5-3-4-6-9(8)28-13/h7,25H,3-6H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyVJFBNDYVFUZBEZ-UHFFFAOYSA-N
XLogP3.73
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-((Cyclopropylcarbonyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673481
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-ethyl-2-thioxo-
CID 713448
5,6-Dibutyl-3-hydroxy-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 11020941
3-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2349018
Propanoic acid, 2-acetylamino-2-(4,5,6,7-tetrahydro-3-aminocarbonyl-2-benzothienylamino)-3,3,3-trifluoro-, methyl ester
CID 623750
Methyl 2-{[2,2,2-trifluoro-1-(propionylamino)-1-(trifluoromethyl)ethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1046722
2-[(2-Ethylbutanoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3652254
2-Acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 678521
2-[(Acetylcarbamothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4497942
N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
CID 71450465
N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
CID 71455827
3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3758954

Frequently Asked Questions

What is the IUPAC name of 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 536478) is 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)C(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VJFBNDYVFUZBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6N3O2S/c1-7(2)12(27)24-14(15(17,18)19,16(20,21)22)25-13-10(11(23)26)8-5-3-4-6-9(8)28-13/h7,25H,3-6H2,1-2H3,(H2,23,26)(H,24,27).
What are the key properties of 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 431.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 536478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).