2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid

C18H13Cl2NO3S — CID 54768175

IUPAC2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid
SMILESNc1sc(-c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1C(=O)O
InChIInChI=1S/C18H13Cl2NO3S/c19-14-2-1-3-15(20)13(14)9-24-11-6-4-10(5-7-11)16-8-12(18(22)23)17(21)25-16/h1-8H,9,21H2,(H,22,23)
InChIKeyABJBWIIKGXBSOM-UHFFFAOYSA-N
MW394.28 g/mol
LogP5.58
Rot. Bonds5

About 2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid

2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid (PubChem CID 54768175) has the molecular formula C18H13Cl2NO3S and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid
PubChem CID54768175
Molecular FormulaC18H13Cl2NO3S
Molecular Weight394.28 g/mol
Exact Mass393.00
IUPAC Name2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid
SMILESNc1sc(-c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1C(=O)O
InChIInChI=1S/C18H13Cl2NO3S/c19-14-2-1-3-15(20)13(14)9-24-11-6-4-10(5-7-11)16-8-12(18(22)23)17(21)25-16/h1-8H,9,21H2,(H,22,23)
InChIKeyABJBWIIKGXBSOM-UHFFFAOYSA-N
XLogP5.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.28
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid (CID 54768175) is 2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid is Nc1sc(-c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid?
The InChIKey is ABJBWIIKGXBSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3S/c19-14-2-1-3-15(20)13(14)9-24-11-6-4-10(5-7-11)16-8-12(18(22)23)17(21)25-16/h1-8H,9,21H2,(H,22,23).
What are the key properties of 2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid?
2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid has a molecular weight of 394.28 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 54768175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).