8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C26H18Cl2N2O4S — CID 22786534

IUPAC8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C26H18Cl2N2O4S/c27-20-8-3-9-21(24(20)28)30-22(31)14-35-17-12-10-16(11-13-17)29-25(32)18-6-1-4-15-5-2-7-19(23(15)18)26(33)34/h1-13H,14H2,(H,29,32)(H,30,31)(H,33,34)
InChIKeySWORZQNLDDRETP-UHFFFAOYSA-N
MW525.41 g/mol
LogP6.83
Rot. Bonds7

About 8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786534) has the molecular formula C26H18Cl2N2O4S and a molecular weight of 525.41 g/mol. Its IUPAC name is 8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID22786534
Molecular FormulaC26H18Cl2N2O4S
Molecular Weight525.41 g/mol
Exact Mass524.04
IUPAC Name8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C26H18Cl2N2O4S/c27-20-8-3-9-21(24(20)28)30-22(31)14-35-17-12-10-16(11-13-17)29-25(32)18-6-1-4-15-5-2-7-19(23(15)18)26(33)34/h1-13H,14H2,(H,29,32)(H,30,31)(H,33,34)
InChIKeySWORZQNLDDRETP-UHFFFAOYSA-N
XLogP6.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.41
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786556
8-[[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786561
8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 19713354
8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786526
2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785296
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-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897372
8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785166
N-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775724
8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786597

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786534) is 8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is SWORZQNLDDRETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N2O4S/c27-20-8-3-9-21(24(20)28)30-22(31)14-35-17-12-10-16(11-13-17)29-25(32)18-6-1-4-15-5-2-7-19(23(15)18)26(33)34/h1-13H,14H2,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 525.41 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).