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

C22H21Cl2NO3S — CID 54768345

IUPAC5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid
SMILESCC(C)CNc1sc(-c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1C(=O)O
InChIInChI=1S/C22H21Cl2NO3S/c1-13(2)11-25-21-16(22(26)27)10-20(29-21)14-6-8-15(9-7-14)28-12-17-18(23)4-3-5-19(17)24/h3-10,13,25H,11-12H2,1-2H3,(H,26,27)
InChIKeyZCALMLVCGWOQKG-UHFFFAOYSA-N
MW450.39 g/mol
LogP7.07
Rot. Bonds8

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

5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid (PubChem CID 54768345) has the molecular formula C22H21Cl2NO3S and a molecular weight of 450.39 g/mol. Its IUPAC name is 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid
PubChem CID54768345
Molecular FormulaC22H21Cl2NO3S
Molecular Weight450.39 g/mol
Exact Mass449.06
IUPAC Name5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid
SMILESCC(C)CNc1sc(-c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1C(=O)O
InChIInChI=1S/C22H21Cl2NO3S/c1-13(2)11-25-21-16(22(26)27)10-20(29-21)14-6-8-15(9-7-14)28-12-17-18(23)4-3-5-19(17)24/h3-10,13,25H,11-12H2,1-2H3,(H,26,27)
InChIKeyZCALMLVCGWOQKG-UHFFFAOYSA-N
XLogP7.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(hexylamino)thiophene-3-carboxylic acid
CID 54768387
2-amino-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]thiophene-3-carboxylic acid
CID 54768175
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992347
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528329
N-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetamide
CID 7640056
1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethanol
CID 43503639
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528375
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
1,3-dichloro-2-[[4-(4-methylpentan-2-yl)phenoxy]methyl]benzene
CID 174342674
5-amino-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 43379989
2-[(2,6-dichlorophenyl)methoxy]-5-fluorobenzoic acid
CID 115298074
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid
CID 20758732

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid?
The IUPAC name of 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid (CID 54768345) is 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid is CC(C)CNc1sc(-c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1C(=O)O.
What is the InChIKey of 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid?
The InChIKey is ZCALMLVCGWOQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO3S/c1-13(2)11-25-21-16(22(26)27)10-20(29-21)14-6-8-15(9-7-14)28-12-17-18(23)4-3-5-19(17)24/h3-10,13,25H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid?
5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-(2-methylpropylamino)thiophene-3-carboxylic acid has a molecular weight of 450.39 g/mol, XLogP of 7.07, 8 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-(2-methylpropylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 54768345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).