3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid

C20H14F3NO4S — CID 20775718

IUPAC3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cc(-c3ccc(OC(F)(F)F)cc3)sc2C(=O)O)cc1
InChIInChI=1S/C20H14F3NO4S/c1-11-2-4-13(5-3-11)18(25)24-15-10-16(29-17(15)19(26)27)12-6-8-14(9-7-12)28-20(21,22)23/h2-10H,1H3,(H,24,25)(H,26,27)
InChIKeyZHNYWKXXBWLHRM-UHFFFAOYSA-N
MW421.40 g/mol
LogP5.57
Rot. Bonds5

About 3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid

3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 20775718) has the molecular formula C20H14F3NO4S and a molecular weight of 421.40 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID20775718
Molecular FormulaC20H14F3NO4S
Molecular Weight421.40 g/mol
Exact Mass421.06
IUPAC Name3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cc(-c3ccc(OC(F)(F)F)cc3)sc2C(=O)O)cc1
InChIInChI=1S/C20H14F3NO4S/c1-11-2-4-13(5-3-11)18(25)24-15-10-16(29-17(15)19(26)27)12-6-8-14(9-7-12)28-20(21,22)23/h2-10H,1H3,(H,24,25)(H,26,27)
InChIKeyZHNYWKXXBWLHRM-UHFFFAOYSA-N
XLogP5.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-difluorobenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 53495055
3-[(5-bromofuran-2-carbonyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 53495057
3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 57423656
3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 53470422
3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 57423655
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-(trifluoromethoxy)benzamide
CID 55891215
5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
CID 45345893
N-(5-chloro-2-methylphenyl)-4-(trifluoromethoxy)benzamide
CID 2107466
3-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid;hydrochloride
CID 67278377
3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 10226303

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid (CID 20775718) is 3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid is Cc1ccc(C(=O)Nc2cc(-c3ccc(OC(F)(F)F)cc3)sc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is ZHNYWKXXBWLHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO4S/c1-11-2-4-13(5-3-11)18(25)24-15-10-16(29-17(15)19(26)27)12-6-8-14(9-7-12)28-20(21,22)23/h2-10H,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid?
3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 421.40 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 20775718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).