5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid

C13H12ClNO5S — CID 167470192

IUPAC5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid
SMILESNc1cccc(-c2sc(C(=O)O)c(OCC(O)O)c2Cl)c1
InChIInChI=1S/C13H12ClNO5S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-2-1-3-7(15)4-6/h1-4,8,16-17H,5,15H2,(H,18,19)
InChIKeyKDNSASGHFFKYSC-UHFFFAOYSA-N
MW329.76 g/mol
LogP2.04
Rot. Bonds5

About 5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid

5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid (PubChem CID 167470192) has the molecular formula C13H12ClNO5S and a molecular weight of 329.76 g/mol. Its IUPAC name is 5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid
PubChem CID167470192
Molecular FormulaC13H12ClNO5S
Molecular Weight329.76 g/mol
Exact Mass329.01
IUPAC Name5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid
SMILESNc1cccc(-c2sc(C(=O)O)c(OCC(O)O)c2Cl)c1
InChIInChI=1S/C13H12ClNO5S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-2-1-3-7(15)4-6/h1-4,8,16-17H,5,15H2,(H,18,19)
InChIKeyKDNSASGHFFKYSC-UHFFFAOYSA-N
XLogP2.04
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid (CID 167470192) is 5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid is Nc1cccc(-c2sc(C(=O)O)c(OCC(O)O)c2Cl)c1.
What is the InChIKey of 5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid?
The InChIKey is KDNSASGHFFKYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-2-1-3-7(15)4-6/h1-4,8,16-17H,5,15H2,(H,18,19).
What are the key properties of 5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid?
5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid has a molecular weight of 329.76 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-4-chloro-3-(2,2-dihydroxyethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 167470192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).