5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C15H18F3N3O3S2 — CID 154886451

IUPAC5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCSc1ccc(C(=O)N(C)Cc2ncc(C)[nH]2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3OS2.C2HF3O2/c1-4-18-12-6-5-10(19-12)13(17)16(3)8-11-14-7-9(2)15-11;3-2(4,5)1(6)7/h5-7H,4,8H2,1-3H3,(H,14,15);(H,6,7)
InChIKeyFADNVNPHOVVANU-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.80
Rot. Bonds5

About 5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154886451) has the molecular formula C15H18F3N3O3S2 and a molecular weight of 409.46 g/mol. Its IUPAC name is 5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154886451
Molecular FormulaC15H18F3N3O3S2
Molecular Weight409.46 g/mol
Exact Mass409.07
IUPAC Name5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCSc1ccc(C(=O)N(C)Cc2ncc(C)[nH]2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3OS2.C2HF3O2/c1-4-18-12-6-5-10(19-12)13(17)16(3)8-11-14-7-9(2)15-11;3-2(4,5)1(6)7/h5-7H,4,8H2,1-3H3,(H,14,15);(H,6,7)
InChIKeyFADNVNPHOVVANU-UHFFFAOYSA-N
XLogP3.80
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 154886451) is 5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CCSc1ccc(C(=O)N(C)Cc2ncc(C)[nH]2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FADNVNPHOVVANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2.C2HF3O2/c1-4-18-12-6-5-10(19-12)13(17)16(3)8-11-14-7-9(2)15-11;3-2(4,5)1(6)7/h5-7H,4,8H2,1-3H3,(H,14,15);(H,6,7).
What are the key properties of 5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).