methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate

C19H20N2O3S — CID 53024504

IUPACmethyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1CC(=O)NCCCc1ccccc1
InChIInChI=1S/C19H20N2O3S/c1-24-19(23)16-12-15-9-11-25-18(15)21(16)13-17(22)20-10-5-8-14-6-3-2-4-7-14/h2-4,6-7,9,11-12H,5,8,10,13H2,1H3,(H,20,22)
InChIKeyHBNHJBPAQAEUJT-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.24
Rot. Bonds7

About methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate

methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 53024504) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID53024504
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Namemethyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1CC(=O)NCCCc1ccccc1
InChIInChI=1S/C19H20N2O3S/c1-24-19(23)16-12-15-9-11-25-18(15)21(16)13-17(22)20-10-5-8-14-6-3-2-4-7-14/h2-4,6-7,9,11-12H,5,8,10,13H2,1H3,(H,20,22)
InChIKeyHBNHJBPAQAEUJT-UHFFFAOYSA-N
XLogP3.24
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-benzylthieno[2,3-b]pyrrole-5-carboxylate
CID 6625222
methyl 6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024505
methyl 6-[2-[benzyl(ethyl)amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 20883428
propan-2-yl 6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 95055533
methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53032952
methyl 4-[2-oxo-2-(2-phenylethylamino)ethyl]furo[3,2-b]pyrrole-5-carboxylate
CID 20883388
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(3-phenylpropyl)acetamide
CID 27667764
methyl 6-[2-(2,5-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53004760
ethyl 6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53032978
6-(3-phenylpropyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)thieno[2,3-b]pyrrole-5-carboxamide
CID 7215375
6-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)thieno[2,3-b]pyrrole-5-carboxamide
CID 4131807
ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 95064991

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 53024504) is methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate is COC(=O)c1cc2ccsc2n1CC(=O)NCCCc1ccccc1.
What is the InChIKey of methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is HBNHJBPAQAEUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-24-19(23)16-12-15-9-11-25-18(15)21(16)13-17(22)20-10-5-8-14-6-3-2-4-7-14/h2-4,6-7,9,11-12H,5,8,10,13H2,1H3,(H,20,22).
What are the key properties of methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate?
methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 53024504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).