2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid

C21H19NO6S — CID 11258464

IUPAC2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccccc2NC(=O)CCc2cc(O)c(O)c(O)c2)s1
InChIInChI=1S/C21H19NO6S/c23-16-9-12(10-17(24)21(16)28)5-8-19(25)22-15-4-2-1-3-14(15)18-7-6-13(29-18)11-20(26)27/h1-4,6-7,9-10,23-24,28H,5,8,11H2,(H,22,25)(H,26,27)
InChIKeyKBSJBLIFCLOXMF-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.73
Rot. Bonds7

About 2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid

2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid (PubChem CID 11258464) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid
PubChem CID11258464
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccccc2NC(=O)CCc2cc(O)c(O)c(O)c2)s1
InChIInChI=1S/C21H19NO6S/c23-16-9-12(10-17(24)21(16)28)5-8-19(25)22-15-4-2-1-3-14(15)18-7-6-13(29-18)11-20(26)27/h1-4,6-7,9-10,23-24,28H,5,8,11H2,(H,22,25)(H,26,27)
InChIKeyKBSJBLIFCLOXMF-UHFFFAOYSA-N
XLogP3.73
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid
CID 59594904
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
2-[2-(3-pyridin-4-ylpropanoylamino)phenyl]acetic acid
CID 81455570
N-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-phenylpropanamide
CID 4649343
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
3-(3-bromophenyl)-N-(2-phenylphenyl)propanamide
CID 112789618
3-phenyl-N-[5-(3-phenylpropanoylamino)naphthalen-1-yl]propanamide
CID 1010239
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360
3-(3-chlorophenyl)-N-(2-hydroxyphenyl)propanamide
CID 47135378
3-(3,4-dimethoxyphenyl)-N-(2-phenylphenyl)propanamide
CID 26727200
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
hydroxymethyl 2-[5-[2-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]phenyl]thiophen-2-yl]acetate
CID 58318525

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid (CID 11258464) is 2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(-c2ccccc2NC(=O)CCc2cc(O)c(O)c(O)c2)s1.
What is the InChIKey of 2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid?
The InChIKey is KBSJBLIFCLOXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c23-16-9-12(10-17(24)21(16)28)5-8-19(25)22-15-4-2-1-3-14(15)18-7-6-13(29-18)11-20(26)27/h1-4,6-7,9-10,23-24,28H,5,8,11H2,(H,22,25)(H,26,27).
What are the key properties of 2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid?
2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid has a molecular weight of 413.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 11258464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).