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

C19H16ClF6N3O2S — CID 587195

IUPAC2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C19H16ClF6N3O2S/c20-10-5-3-4-9(8-10)15(31)28-17(18(21,22)23,19(24,25)26)29-16-13(14(27)30)11-6-1-2-7-12(11)32-16/h3-5,8,29H,1-2,6-7H2,(H2,27,30)(H,28,31)
InChIKeyYTLILPFXMGWRJP-UHFFFAOYSA-N
MW499.86 g/mol
LogP5.04
Rot. Bonds5

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

2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 587195) has the molecular formula C19H16ClF6N3O2S and a molecular weight of 499.86 g/mol. Its IUPAC name is 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID587195
Molecular FormulaC19H16ClF6N3O2S
Molecular Weight499.86 g/mol
Exact Mass499.06
IUPAC Name2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C19H16ClF6N3O2S/c20-10-5-3-4-9(8-10)15(31)28-17(18(21,22)23,19(24,25)26)29-16-13(14(27)30)11-6-1-2-7-12(11)32-16/h3-5,8,29H,1-2,6-7H2,(H2,27,30)(H,28,31)
InChIKeyYTLILPFXMGWRJP-UHFFFAOYSA-N
XLogP5.04
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.86
LogP ≤ 55.04
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-[(3-chlorobenzoyl)amino]-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-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 587195) is 2-[[2-[(3-chlorobenzoyl)amino]-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-[(3-chlorobenzoyl)amino]-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-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YTLILPFXMGWRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6N3O2S/c20-10-5-3-4-9(8-10)15(31)28-17(18(21,22)23,19(24,25)26)29-16-13(14(27)30)11-6-1-2-7-12(11)32-16/h3-5,8,29H,1-2,6-7H2,(H2,27,30)(H,28,31).
What are the key properties of 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 499.86 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-chlorobenzoyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 587195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).