1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone

C14H23N3OS2 — CID 103421518

IUPAC1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCSc1c(N2CCCC2CN(C)C)sc(C(C)=O)c1N
InChIInChI=1S/C14H23N3OS2/c1-9(18)12-11(15)13(19-4)14(20-12)17-7-5-6-10(17)8-16(2)3/h10H,5-8,15H2,1-4H3
InChIKeyVCFQXXOHVMFNLM-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.79
Rot. Bonds5

About 1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone

1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone (PubChem CID 103421518) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
PubChem CID103421518
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
SMILESCSc1c(N2CCCC2CN(C)C)sc(C(C)=O)c1N
InChIInChI=1S/C14H23N3OS2/c1-9(18)12-11(15)13(19-4)14(20-12)17-7-5-6-10(17)8-16(2)3/h10H,5-8,15H2,1-4H3
InChIKeyVCFQXXOHVMFNLM-UHFFFAOYSA-N
XLogP2.79
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone (CID 103421518) is 1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone is CSc1c(N2CCCC2CN(C)C)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone?
The InChIKey is VCFQXXOHVMFNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-9(18)12-11(15)13(19-4)14(20-12)17-7-5-6-10(17)8-16(2)3/h10H,5-8,15H2,1-4H3.
What are the key properties of 1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone?
1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone has a molecular weight of 313.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone is sourced from PubChem (CID 103421518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).