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

C24H25Cl2NO3S — CID 54768387

IUPAC5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid
SMILESCCCCCCNc1sc(-c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1C(=O)O
InChIInChI=1S/C24H25Cl2NO3S/c1-2-3-4-5-13-27-23-18(24(28)29)14-22(31-23)16-9-11-17(12-10-16)30-15-19-20(25)7-6-8-21(19)26/h6-12,14,27H,2-5,13,15H2,1H3,(H,28,29)
InChIKeyROUQDQUVGDGREO-UHFFFAOYSA-N
MW478.44 g/mol
LogP7.99
Rot. Bonds11

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

5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid (PubChem CID 54768387) has the molecular formula C24H25Cl2NO3S and a molecular weight of 478.44 g/mol. Its IUPAC name is 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid
PubChem CID54768387
Molecular FormulaC24H25Cl2NO3S
Molecular Weight478.44 g/mol
Exact Mass477.09
IUPAC Name5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid
SMILESCCCCCCNc1sc(-c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1C(=O)O
InChIInChI=1S/C24H25Cl2NO3S/c1-2-3-4-5-13-27-23-18(24(28)29)14-22(31-23)16-9-11-17(12-10-16)30-15-19-20(25)7-6-8-21(19)26/h6-12,14,27H,2-5,13,15H2,1H3,(H,28,29)
InChIKeyROUQDQUVGDGREO-UHFFFAOYSA-N
XLogP7.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid
CID 54768345
2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid
CID 54768175
2-(pentylamino)thiophene-3-carboxylic acid
CID 67837297
N-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetamide
CID 7640056
3-chloro-2-heptoxybenzoic acid
CID 112611877
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-(4-decoxyphenyl)benzoic acid
CID 19898368
2-(tetradecylamino)benzoic acid
CID 15090293
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
5-[(2,6-dichlorophenyl)methoxy]pyridine-2-carboxylic acid
CID 79793988
2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride
CID 69102577

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid?
The IUPAC name of 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid (CID 54768387) is 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid is CCCCCCNc1sc(-c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1C(=O)O.
What is the InChIKey of 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid?
The InChIKey is ROUQDQUVGDGREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO3S/c1-2-3-4-5-13-27-23-18(24(28)29)14-22(31-23)16-9-11-17(12-10-16)30-15-19-20(25)7-6-8-21(19)26/h6-12,14,27H,2-5,13,15H2,1H3,(H,28,29).
What are the key properties of 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid?
5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid has a molecular weight of 478.44 g/mol, XLogP of 7.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 54768387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).