2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C14H15F6N3O2S — CID 540913

IUPAC2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F6N3O2S/c1-6(24)22-12(13(15,16)17,14(18,19)20)23-11-9(10(21)25)7-4-2-3-5-8(7)26-11/h23H,2-5H2,1H3,(H2,21,25)(H,22,24)
InChIKeyICVPCUFXHVJHCY-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.09
Rot. Bonds4

About 2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 540913) has the molecular formula C14H15F6N3O2S and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID540913
Molecular FormulaC14H15F6N3O2S
Molecular Weight403.35 g/mol
Exact Mass403.08
IUPAC Name2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F6N3O2S/c1-6(24)22-12(13(15,16)17,14(18,19)20)23-11-9(10(21)25)7-4-2-3-5-8(7)26-11/h23H,2-5H2,1H3,(H2,21,25)(H,22,24)
InChIKeyICVPCUFXHVJHCY-UHFFFAOYSA-N
XLogP3.09
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 540913) is 2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ICVPCUFXHVJHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6N3O2S/c1-6(24)22-12(13(15,16)17,14(18,19)20)23-11-9(10(21)25)7-4-2-3-5-8(7)26-11/h23H,2-5H2,1H3,(H2,21,25)(H,22,24).
What are the key properties of 2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 403.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 540913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).