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

C14H23N3O2S2 — CID 103421533

IUPACmethyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCC2CN(C)C)c(SC)c1N
InChIInChI=1S/C14H23N3O2S2/c1-16(2)8-9-6-5-7-17(9)13-11(20-4)10(15)12(21-13)14(18)19-3/h9H,5-8,15H2,1-4H3
InChIKeyCDHIYZZCLDEMPR-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.37
Rot. Bonds5

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

methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate (PubChem CID 103421533) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate
PubChem CID103421533
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Namemethyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCC2CN(C)C)c(SC)c1N
InChIInChI=1S/C14H23N3O2S2/c1-16(2)8-9-6-5-7-17(9)13-11(20-4)10(15)12(21-13)14(18)19-3/h9H,5-8,15H2,1-4H3
InChIKeyCDHIYZZCLDEMPR-UHFFFAOYSA-N
XLogP2.37
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate (CID 103421533) is methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate is COC(=O)c1sc(N2CCCC2CN(C)C)c(SC)c1N.
What is the InChIKey of methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate?
The InChIKey is CDHIYZZCLDEMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-16(2)8-9-6-5-7-17(9)13-11(20-4)10(15)12(21-13)14(18)19-3/h9H,5-8,15H2,1-4H3.
What are the key properties of methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate?
methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate has a molecular weight of 329.49 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 103421533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).