[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone

C13H17F3N2OS2 — CID 103422857

IUPAC[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone
SMILESCSc1c(N(C)CCC(F)(F)F)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C13H17F3N2OS2/c1-18(6-5-13(14,15)16)12-11(20-2)8(17)10(21-12)9(19)7-3-4-7/h7H,3-6,17H2,1-2H3
InChIKeyJKXCWMFGZZSTJF-UHFFFAOYSA-N
MW338.42 g/mol
LogP4.03
Rot. Bonds6

About [3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone

[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone (PubChem CID 103422857) has the molecular formula C13H17F3N2OS2 and a molecular weight of 338.42 g/mol. Its IUPAC name is [3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone
PubChem CID103422857
Molecular FormulaC13H17F3N2OS2
Molecular Weight338.42 g/mol
Exact Mass338.07
IUPAC Name[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone
SMILESCSc1c(N(C)CCC(F)(F)F)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C13H17F3N2OS2/c1-18(6-5-13(14,15)16)12-11(20-2)8(17)10(21-12)9(19)7-3-4-7/h7H,3-6,17H2,1-2H3
InChIKeyJKXCWMFGZZSTJF-UHFFFAOYSA-N
XLogP4.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone?
The IUPAC name of [3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone (CID 103422857) is [3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone?
The canonical SMILES for [3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone is CSc1c(N(C)CCC(F)(F)F)sc(C(=O)C2CC2)c1N.
What is the InChIKey of [3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone?
The InChIKey is JKXCWMFGZZSTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS2/c1-18(6-5-13(14,15)16)12-11(20-2)8(17)10(21-12)9(19)7-3-4-7/h7H,3-6,17H2,1-2H3.
What are the key properties of [3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone?
[3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone has a molecular weight of 338.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 103422857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).