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

C25H19NO6S — CID 16725848

IUPAC2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)cc2)s1
InChIInChI=1S/C25H19NO6S/c27-20-10-9-19(23(30)24(20)31)15-2-1-3-16(12-15)25(32)26-17-6-4-14(5-7-17)21-11-8-18(33-21)13-22(28)29/h1-12,27,30-31H,13H2,(H,26,32)(H,28,29)
InChIKeySERRSGRGANILJR-UHFFFAOYSA-N
MW461.50 g/mol
LogP5.08
Rot. Bonds6

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

2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid (PubChem CID 16725848) has the molecular formula C25H19NO6S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid
PubChem CID16725848
Molecular FormulaC25H19NO6S
Molecular Weight461.50 g/mol
Exact Mass461.09
IUPAC Name2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)cc2)s1
InChIInChI=1S/C25H19NO6S/c27-20-10-9-19(23(30)24(20)31)15-2-1-3-16(12-15)25(32)26-17-6-4-14(5-7-17)21-11-8-18(33-21)13-22(28)29/h1-12,27,30-31H,13H2,(H,26,32)(H,28,29)
InChIKeySERRSGRGANILJR-UHFFFAOYSA-N
XLogP5.08
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid (CID 16725848) is 2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(-c2ccc(NC(=O)c3cccc(-c4ccc(O)c(O)c4O)c3)cc2)s1.
What is the InChIKey of 2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid?
The InChIKey is SERRSGRGANILJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO6S/c27-20-10-9-19(23(30)24(20)31)15-2-1-3-16(12-15)25(32)26-17-6-4-14(5-7-17)21-11-8-18(33-21)13-22(28)29/h1-12,27,30-31H,13H2,(H,26,32)(H,28,29).
What are the key properties of 2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid?
2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid has a molecular weight of 461.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[3-(2,3,4-trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 16725848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).