5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid

C15H20N2O5S2 — CID 54048519

IUPAC5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(S)CC1C(=O)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C15H20N2O5S2/c1-15(2,3)22-14(21)17-7-8(23)6-9(17)12(18)16-11-5-4-10(24-11)13(19)20/h4-5,8-9,23H,6-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyLRFYDPKJFLYEDR-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.69
Rot. Bonds3

About 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid

5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 54048519) has the molecular formula C15H20N2O5S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
PubChem CID54048519
Molecular FormulaC15H20N2O5S2
Molecular Weight372.47 g/mol
Exact Mass372.08
IUPAC Name5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(S)CC1C(=O)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C15H20N2O5S2/c1-15(2,3)22-14(21)17-7-8(23)6-9(17)12(18)16-11-5-4-10(24-11)13(19)20/h4-5,8-9,23H,6-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyLRFYDPKJFLYEDR-UHFFFAOYSA-N
XLogP2.69
TPSA95.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Fluoro-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]thiophene-2-carboxylic acid
CID 168725257
3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
CID 139182720
(5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22862687
5-[(1-Prop-2-enoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 53965184
5-[(1-Phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 54217255
5-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}thiophene-2-carboxylic acid
CID 54313453
(5R,6S)-3-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57139311
tert-butyl N-[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]carbamate;3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 157832263
tert-butyl N-[5-(ethylcarbamoyl)-4-methylthiophen-2-yl]carbamate;3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 160158870
tert-butyl (2S)-2-[(5-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 162697978
5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid
CID 162698202
5-[[(2R)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylic acid
CID 164741109

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid (CID 54048519) is 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(S)CC1C(=O)Nc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is LRFYDPKJFLYEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S2/c1-15(2,3)22-14(21)17-7-8(23)6-9(17)12(18)16-11-5-4-10(24-11)13(19)20/h4-5,8-9,23H,6-7H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid?
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 54048519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).