8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C26H18BrNO4S — CID 22784757

IUPAC8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)c1ccc(Br)cc1
InChIInChI=1S/C26H18BrNO4S/c27-18-9-7-16(8-10-18)23(29)15-33-20-13-11-19(12-14-20)28-25(30)21-5-1-3-17-4-2-6-22(24(17)21)26(31)32/h1-14H,15H2,(H,28,30)(H,31,32)
InChIKeyDGMJKWFPOZCACZ-UHFFFAOYSA-N
MW520.40 g/mol
LogP6.53
Rot. Bonds7

About 8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22784757) has the molecular formula C26H18BrNO4S and a molecular weight of 520.40 g/mol. Its IUPAC name is 8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID22784757
Molecular FormulaC26H18BrNO4S
Molecular Weight520.40 g/mol
Exact Mass519.01
IUPAC Name8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)c1ccc(Br)cc1
InChIInChI=1S/C26H18BrNO4S/c27-18-9-7-16(8-10-18)23(29)15-33-20-13-11-19(12-14-20)28-25(30)21-5-1-3-17-4-2-6-22(24(17)21)26(31)32/h1-14H,15H2,(H,28,30)(H,31,32)
InChIKeyDGMJKWFPOZCACZ-UHFFFAOYSA-N
XLogP6.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22781193
8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786526
8-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786556
1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19712984
8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786534
8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18894865
8-[[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786561
8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22784791
8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786562
8-[[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785161
8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785159
8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897418

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22784757) is 8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)c1ccc(Br)cc1.
What is the InChIKey of 8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is DGMJKWFPOZCACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrNO4S/c27-18-9-7-16(8-10-18)23(29)15-33-20-13-11-19(12-14-20)28-25(30)21-5-1-3-17-4-2-6-22(24(17)21)26(31)32/h1-14H,15H2,(H,28,30)(H,31,32).
What are the key properties of 8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 520.40 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22784757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).