methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride

C14H20ClN3O4S — CID 119818389

IUPACmethyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccsc1N1CCC(NC(=O)CC(C)N)C1=O.Cl
InChIInChI=1S/C14H19N3O4S.ClH/c1-8(15)7-11(18)16-10-3-5-17(12(10)19)13-9(4-6-22-13)14(20)21-2;/h4,6,8,10H,3,5,7,15H2,1-2H3,(H,16,18);1H
InChIKeyGFGQCBXVHTUHQY-UHFFFAOYSA-N
MW361.85 g/mol
LogP0.92
Rot. Bonds5

About methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride

methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride (PubChem CID 119818389) has the molecular formula C14H20ClN3O4S and a molecular weight of 361.85 g/mol. Its IUPAC name is methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
PubChem CID119818389
Molecular FormulaC14H20ClN3O4S
Molecular Weight361.85 g/mol
Exact Mass361.09
IUPAC Namemethyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccsc1N1CCC(NC(=O)CC(C)N)C1=O.Cl
InChIInChI=1S/C14H19N3O4S.ClH/c1-8(15)7-11(18)16-10-3-5-17(12(10)19)13-9(4-6-22-13)14(20)21-2;/h4,6,8,10H,3,5,7,15H2,1-2H3,(H,16,18);1H
InChIKeyGFGQCBXVHTUHQY-UHFFFAOYSA-N
XLogP0.92
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride (CID 119818389) is methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride is COC(=O)c1ccsc1N1CCC(NC(=O)CC(C)N)C1=O.Cl.
What is the InChIKey of methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
The InChIKey is GFGQCBXVHTUHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S.ClH/c1-8(15)7-11(18)16-10-3-5-17(12(10)19)13-9(4-6-22-13)14(20)21-2;/h4,6,8,10H,3,5,7,15H2,1-2H3,(H,16,18);1H.
What are the key properties of methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride has a molecular weight of 361.85 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride is sourced from PubChem (CID 119818389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).