3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile

C12H17N3OS2 — CID 103422654

IUPAC3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCOCC1CCN(c2sc(C#N)c(N)c2SC)C1
InChIInChI=1S/C12H17N3OS2/c1-16-7-8-3-4-15(6-8)12-11(17-2)10(14)9(5-13)18-12/h8H,3-4,6-7,14H2,1-2H3
InChIKeyMYRLLJLUDHGGGA-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.40
Rot. Bonds4

About 3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile

3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile (PubChem CID 103422654) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile
PubChem CID103422654
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCOCC1CCN(c2sc(C#N)c(N)c2SC)C1
InChIInChI=1S/C12H17N3OS2/c1-16-7-8-3-4-15(6-8)12-11(17-2)10(14)9(5-13)18-12/h8H,3-4,6-7,14H2,1-2H3
InChIKeyMYRLLJLUDHGGGA-UHFFFAOYSA-N
XLogP2.40
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile (CID 103422654) is 3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile is COCC1CCN(c2sc(C#N)c(N)c2SC)C1.
What is the InChIKey of 3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile?
The InChIKey is MYRLLJLUDHGGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-16-7-8-3-4-15(6-8)12-11(17-2)10(14)9(5-13)18-12/h8H,3-4,6-7,14H2,1-2H3.
What are the key properties of 3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile?
3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile has a molecular weight of 283.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 103422654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).