2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid

C20H14Br3NO4S — CID 87250570

IUPAC2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1c(Br)cc(C(=O)Nc2csc(-c3ccc(C)cc3)c2C(=O)O)c(Br)c1Br
InChIInChI=1S/C20H14Br3NO4S/c1-9-3-5-10(6-4-9)18-14(20(26)27)13(8-29-18)24-19(25)11-7-12(21)17(28-2)16(23)15(11)22/h3-8H,1-2H3,(H,24,25)(H,26,27)
InChIKeyPTAYVFDGNXBZCG-UHFFFAOYSA-N
MW604.11 g/mol
LogP6.97
Rot. Bonds5

About 2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid

2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 87250570) has the molecular formula C20H14Br3NO4S and a molecular weight of 604.11 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID87250570
Molecular FormulaC20H14Br3NO4S
Molecular Weight604.11 g/mol
Exact Mass600.82
IUPAC Name2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1c(Br)cc(C(=O)Nc2csc(-c3ccc(C)cc3)c2C(=O)O)c(Br)c1Br
InChIInChI=1S/C20H14Br3NO4S/c1-9-3-5-10(6-4-9)18-14(20(26)27)13(8-29-18)24-19(25)11-7-12(21)17(28-2)16(23)15(11)22/h3-8H,1-2H3,(H,24,25)(H,26,27)
InChIKeyPTAYVFDGNXBZCG-UHFFFAOYSA-N
XLogP6.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.11
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-iodophenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250525
2-(4-methoxyphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250530
2-(4-methylphenyl)-4-[(2,3,5-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250578
2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250545
4-[(2-chloro-5-methylthiophene-3-carbonyl)amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid
CID 58191269
2-(4-chlorophenyl)-4-[(2,4,5-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250619
2-(4-chlorophenyl)-4-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250438
2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250443
2-(4-methylphenyl)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191222
2-(4-chlorophenyl)-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191544
2-(4-methoxyphenyl)-4-[(2,4,6-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250423
2-(4-iodophenyl)-4-[(2,4,6-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250509

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid (CID 87250570) is 2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid is COc1c(Br)cc(C(=O)Nc2csc(-c3ccc(C)cc3)c2C(=O)O)c(Br)c1Br.
What is the InChIKey of 2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is PTAYVFDGNXBZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br3NO4S/c1-9-3-5-10(6-4-9)18-14(20(26)27)13(8-29-18)24-19(25)11-7-12(21)17(28-2)16(23)15(11)22/h3-8H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 604.11 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 87250570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).