4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid

C26H20BrNO3S — CID 130405594

IUPAC4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid
SMILESCSc1cc(C(=O)O)ccc1NC(=O)c1c(C)c(-c2ccccc2)cc2ccc(Br)cc12
InChIInChI=1S/C26H20BrNO3S/c1-15-20(16-6-4-3-5-7-16)12-17-8-10-19(27)14-21(17)24(15)25(29)28-22-11-9-18(26(30)31)13-23(22)32-2/h3-14H,1-2H3,(H,28,29)(H,30,31)
InChIKeyIVTLXOCQZVYGOJ-UHFFFAOYSA-N
MW506.42 g/mol
LogP7.25
Rot. Bonds5

About 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid

4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid (PubChem CID 130405594) has the molecular formula C26H20BrNO3S and a molecular weight of 506.42 g/mol. Its IUPAC name is 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid
PubChem CID130405594
Molecular FormulaC26H20BrNO3S
Molecular Weight506.42 g/mol
Exact Mass505.03
IUPAC Name4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid
SMILESCSc1cc(C(=O)O)ccc1NC(=O)c1c(C)c(-c2ccccc2)cc2ccc(Br)cc12
InChIInChI=1S/C26H20BrNO3S/c1-15-20(16-6-4-3-5-7-16)12-17-8-10-19(27)14-21(17)24(15)25(29)28-22-11-9-18(26(30)31)13-23(22)32-2/h3-14H,1-2H3,(H,28,29)(H,30,31)
InChIKeyIVTLXOCQZVYGOJ-UHFFFAOYSA-N
XLogP7.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid
CID 118947974
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid
CID 176682519
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid
CID 118948481
3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 130421535
4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 130405598
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid
CID 176682630
methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
CID 130405527
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid
CID 176682537
ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate
CID 130405548
4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid
CID 118948447
7-bromo-2-methyl-3-phenylnaphthalene-1-carbaldehyde
CID 130405596
methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate
CID 130421708

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid?
The IUPAC name of 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid (CID 130405594) is 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid is CSc1cc(C(=O)O)ccc1NC(=O)c1c(C)c(-c2ccccc2)cc2ccc(Br)cc12.
What is the InChIKey of 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid?
The InChIKey is IVTLXOCQZVYGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrNO3S/c1-15-20(16-6-4-3-5-7-16)12-17-8-10-19(27)14-21(17)24(15)25(29)28-22-11-9-18(26(30)31)13-23(22)32-2/h3-14H,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid?
4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid has a molecular weight of 506.42 g/mol, XLogP of 7.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 130405594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).