tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate

C23H23NO5S — CID 134548183

IUPACtert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(C=O)cc1)NC(=O)c1csc2cc(O)ccc12
InChIInChI=1S/C23H23NO5S/c1-23(2,3)29-22(28)19(10-14-4-6-15(12-25)7-5-14)24-21(27)18-13-30-20-11-16(26)8-9-17(18)20/h4-9,11-13,19,26H,10H2,1-3H3,(H,24,27)
InChIKeyZVGWDUHIFRHJFG-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate

tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate (PubChem CID 134548183) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate
PubChem CID134548183
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Nametert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(C=O)cc1)NC(=O)c1csc2cc(O)ccc12
InChIInChI=1S/C23H23NO5S/c1-23(2,3)29-22(28)19(10-14-4-6-15(12-25)7-5-14)24-21(27)18-13-30-20-11-16(26)8-9-17(18)20/h4-9,11-13,19,26H,10H2,1-3H3,(H,24,27)
InChIKeyZVGWDUHIFRHJFG-UHFFFAOYSA-N
XLogP4.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 57194573
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate
CID 123427094
tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10892684
methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59798889
6-hydroxy-1-benzothiophene-3-carboxamide
CID 69445957
methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate
CID 100959148
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate (CID 134548183) is tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate is CC(C)(C)OC(=O)C(Cc1ccc(C=O)cc1)NC(=O)c1csc2cc(O)ccc12.
What is the InChIKey of tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate?
The InChIKey is ZVGWDUHIFRHJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-23(2,3)29-22(28)19(10-14-4-6-15(12-25)7-5-14)24-21(27)18-13-30-20-11-16(26)8-9-17(18)20/h4-9,11-13,19,26H,10H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate?
tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate has a molecular weight of 425.51 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-formylphenyl)-2-[(6-hydroxy-1-benzothiophene-3-carbonyl)amino]propanoate is sourced from PubChem (CID 134548183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).