methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride

C13H18ClN3O4S — CID 119818367

IUPACmethyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
SMILESCNCC(=O)NC1CCN(c2sccc2C(=O)OC)C1=O.Cl
InChIInChI=1S/C13H17N3O4S.ClH/c1-14-7-10(17)15-9-3-5-16(11(9)18)12-8(4-6-21-12)13(19)20-2;/h4,6,9,14H,3,5,7H2,1-2H3,(H,15,17);1H
InChIKeyLSHSBPSMKJZNOR-UHFFFAOYSA-N
MW347.82 g/mol
LogP0.40
Rot. Bonds5

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

methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride (PubChem CID 119818367) has the molecular formula C13H18ClN3O4S and a molecular weight of 347.82 g/mol. Its IUPAC name is methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
PubChem CID119818367
Molecular FormulaC13H18ClN3O4S
Molecular Weight347.82 g/mol
Exact Mass347.07
IUPAC Namemethyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
SMILESCNCC(=O)NC1CCN(c2sccc2C(=O)OC)C1=O.Cl
InChIInChI=1S/C13H17N3O4S.ClH/c1-14-7-10(17)15-9-3-5-16(11(9)18)12-8(4-6-21-12)13(19)20-2;/h4,6,9,14H,3,5,7H2,1-2H3,(H,15,17);1H
InChIKeyLSHSBPSMKJZNOR-UHFFFAOYSA-N
XLogP0.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 119818389
methyl 2-[3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 119818378
methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 119818374
methyl 2-[(3S)-3-[(2-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 124883948
methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 120937014
methyl 2-[(3S)-3-[(5-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 124619867
methyl 2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355407
methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 95786733
methyl 2-[3-[(4-methylpyrimidin-2-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355478
methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355452
methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355451
methyl 2-[3-(4-bromo-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355476

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride (CID 119818367) is methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride is CNCC(=O)NC1CCN(c2sccc2C(=O)OC)C1=O.Cl.
What is the InChIKey of methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
The InChIKey is LSHSBPSMKJZNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S.ClH/c1-14-7-10(17)15-9-3-5-16(11(9)18)12-8(4-6-21-12)13(19)20-2;/h4,6,9,14H,3,5,7H2,1-2H3,(H,15,17);1H.
What are the key properties of methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride has a molecular weight of 347.82 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride is sourced from PubChem (CID 119818367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).