methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate

C19H22N2O4S — CID 18121213

IUPACmethyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCCNC(=O)c1ccsc1)c1ccccc1
InChIInChI=1S/C19H22N2O4S/c1-25-18(23)12-16(14-6-3-2-4-7-14)21-17(22)8-5-10-20-19(24)15-9-11-26-13-15/h2-4,6-7,9,11,13,16H,5,8,10,12H2,1H3,(H,20,24)(H,21,22)
InChIKeyZUJPWZQHNWHGRD-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.68
Rot. Bonds9

About methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate

methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate (PubChem CID 18121213) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
PubChem CID18121213
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCCNC(=O)c1ccsc1)c1ccccc1
InChIInChI=1S/C19H22N2O4S/c1-25-18(23)12-16(14-6-3-2-4-7-14)21-17(22)8-5-10-20-19(24)15-9-11-26-13-15/h2-4,6-7,9,11,13,16H,5,8,10,12H2,1H3,(H,20,24)(H,21,22)
InChIKeyZUJPWZQHNWHGRD-UHFFFAOYSA-N
XLogP2.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 39958882
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18161073
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
CID 119224156
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
N-[3-(1,1-diphenylpropan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 46432041
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
(E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid
CID 120693161
N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
CID 18108696
N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 46440747

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate?
The IUPAC name of methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate (CID 18121213) is methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate.
What is the SMILES notation for methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate?
The canonical SMILES for methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate is COC(=O)CC(NC(=O)CCCNC(=O)c1ccsc1)c1ccccc1.
What is the InChIKey of methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate?
The InChIKey is ZUJPWZQHNWHGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-18(23)12-16(14-6-3-2-4-7-14)21-17(22)8-5-10-20-19(24)15-9-11-26-13-15/h2-4,6-7,9,11,13,16H,5,8,10,12H2,1H3,(H,20,24)(H,21,22).
What are the key properties of methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate?
methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate has a molecular weight of 374.46 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate is sourced from PubChem (CID 18121213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).