methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate

C13H20N2O4S2 — CID 2819891

IUPACmethyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCC2)c(S(=O)(=O)C(C)C)c1N
InChIInChI=1S/C13H20N2O4S2/c1-8(2)21(17,18)11-9(14)10(13(16)19-3)20-12(11)15-6-4-5-7-15/h8H,4-7,14H2,1-3H3
InChIKeyQVNQQPVEFICZHG-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.90
Rot. Bonds4

About methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate

methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate (PubChem CID 2819891) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate
PubChem CID2819891
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Namemethyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCC2)c(S(=O)(=O)C(C)C)c1N
InChIInChI=1S/C13H20N2O4S2/c1-8(2)21(17,18)11-9(14)10(13(16)19-3)20-12(11)15-6-4-5-7-15/h8H,4-7,14H2,1-3H3
InChIKeyQVNQQPVEFICZHG-UHFFFAOYSA-N
XLogP1.90
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate (CID 2819891) is methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate is COC(=O)c1sc(N2CCCC2)c(S(=O)(=O)C(C)C)c1N.
What is the InChIKey of methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate?
The InChIKey is QVNQQPVEFICZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-8(2)21(17,18)11-9(14)10(13(16)19-3)20-12(11)15-6-4-5-7-15/h8H,4-7,14H2,1-3H3.
What are the key properties of methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate?
methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 2819891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).