N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

C18H15F5N2O3S — CID 135363016

IUPACN-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)C(F)(F)F)sc2c1CCOC2
InChIInChI=1S/C18H15F5N2O3S/c1-9-4-2-3-5-11(9)24-14(26)13-10-6-7-28-8-12(10)29-15(13)25-16(27)17(19,20)18(21,22)23/h2-5H,6-8H2,1H3,(H,24,26)(H,25,27)
InChIKeyXFFOELBIIQXPCJ-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.52
Rot. Bonds4

About N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide

N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (PubChem CID 135363016) has the molecular formula C18H15F5N2O3S and a molecular weight of 434.39 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
PubChem CID135363016
Molecular FormulaC18H15F5N2O3S
Molecular Weight434.39 g/mol
Exact Mass434.07
IUPAC NameN-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)C(F)(F)F)sc2c1CCOC2
InChIInChI=1S/C18H15F5N2O3S/c1-9-4-2-3-5-11(9)24-14(26)13-10-6-7-28-8-12(10)29-15(13)25-16(27)17(19,20)18(21,22)23/h2-5H,6-8H2,1H3,(H,24,26)(H,25,27)
InChIKeyXFFOELBIIQXPCJ-UHFFFAOYSA-N
XLogP4.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047330
N-(2-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
2-acetamido-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4027172
N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1202853
N-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1047318
(1S,6S)-6-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528421
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 10475942
5-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377377
(6R)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1367067
2-[(2-ethylphenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69450304
N-(1-methoxy-2-methylpropan-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 71454137
2-chloro-3,3,3-trifluoro-N-(2-methylphenyl)-2-(trifluoromethyl)propanamide
CID 71672661

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The IUPAC name of N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide (CID 135363016) is N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)C(F)(F)F)sc2c1CCOC2.
What is the InChIKey of N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
The InChIKey is XFFOELBIIQXPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N2O3S/c1-9-4-2-3-5-11(9)24-14(26)13-10-6-7-28-8-12(10)29-15(13)25-16(27)17(19,20)18(21,22)23/h2-5H,6-8H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide?
N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide has a molecular weight of 434.39 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide is sourced from PubChem (CID 135363016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).