1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

C14H22N2O2S2 — CID 103417311

IUPAC1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(N2CCC(C)(O)C2)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C14H22N2O2S2/c1-8(2)10(17)11-9(15)12(19-4)13(20-11)16-6-5-14(3,18)7-16/h8,18H,5-7,15H2,1-4H3
InChIKeyDLIZAICCARKSAL-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.85
Rot. Bonds4

About 1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103417311) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
PubChem CID103417311
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCSc1c(N2CCC(C)(O)C2)sc(C(=O)C(C)C)c1N
InChIInChI=1S/C14H22N2O2S2/c1-8(2)10(17)11-9(15)12(19-4)13(20-11)16-6-5-14(3,18)7-16/h8,18H,5-7,15H2,1-4H3
InChIKeyDLIZAICCARKSAL-UHFFFAOYSA-N
XLogP2.85
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (CID 103417311) is 1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is CSc1c(N2CCC(C)(O)C2)sc(C(=O)C(C)C)c1N.
What is the InChIKey of 1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is DLIZAICCARKSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-8(2)10(17)11-9(15)12(19-4)13(20-11)16-6-5-14(3,18)7-16/h8,18H,5-7,15H2,1-4H3.
What are the key properties of 1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 314.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103417311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).