3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide

C13H22N4OS2 — CID 103421986

IUPAC3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide
SMILESCNC(=O)c1sc(N2CCC(N(C)C)C2)c(SC)c1N
InChIInChI=1S/C13H22N4OS2/c1-15-12(18)10-9(14)11(19-4)13(20-10)17-6-5-8(7-17)16(2)3/h8H,5-7,14H2,1-4H3,(H,15,18)
InChIKeyUXAYIMFJJRXYKJ-UHFFFAOYSA-N
MW314.48 g/mol
LogP1.55
Rot. Bonds4

About 3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide

3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide (PubChem CID 103421986) has the molecular formula C13H22N4OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide
PubChem CID103421986
Molecular FormulaC13H22N4OS2
Molecular Weight314.48 g/mol
Exact Mass314.12
IUPAC Name3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide
SMILESCNC(=O)c1sc(N2CCC(N(C)C)C2)c(SC)c1N
InChIInChI=1S/C13H22N4OS2/c1-15-12(18)10-9(14)11(19-4)13(20-10)17-6-5-8(7-17)16(2)3/h8H,5-7,14H2,1-4H3,(H,15,18)
InChIKeyUXAYIMFJJRXYKJ-UHFFFAOYSA-N
XLogP1.55
TPSA61.60 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 ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide (CID 103421986) is 3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide is CNC(=O)c1sc(N2CCC(N(C)C)C2)c(SC)c1N.
What is the InChIKey of 3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide?
The InChIKey is UXAYIMFJJRXYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS2/c1-15-12(18)10-9(14)11(19-4)13(20-10)17-6-5-8(7-17)16(2)3/h8H,5-7,14H2,1-4H3,(H,15,18).
What are the key properties of 3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide?
3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide has a molecular weight of 314.48 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-4-methylsulfanylthiophene-2-carboxamide is sourced from PubChem (CID 103421986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).