dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate

C27H20ClNO6S — CID 20788402

IUPACdimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(Sc3ccc(Cl)cc3)c3ccccc3c2O)cc(C(=O)OC)c1
InChIInChI=1S/C27H20ClNO6S/c1-34-26(32)15-11-16(27(33)35-2)13-18(12-15)29-25(31)22-14-23(36-19-9-7-17(28)8-10-19)20-5-3-4-6-21(20)24(22)30/h3-14,30H,1-2H3,(H,29,31)
InChIKeyVLZLDSKMBVNZLV-UHFFFAOYSA-N
MW521.98 g/mol
LogP6.18
Rot. Bonds6

About dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 20788402) has the molecular formula C27H20ClNO6S and a molecular weight of 521.98 g/mol. Its IUPAC name is dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID20788402
Molecular FormulaC27H20ClNO6S
Molecular Weight521.98 g/mol
Exact Mass521.07
IUPAC Namedimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(Sc3ccc(Cl)cc3)c3ccccc3c2O)cc(C(=O)OC)c1
InChIInChI=1S/C27H20ClNO6S/c1-34-26(32)15-11-16(27(33)35-2)13-18(12-15)29-25(31)22-14-23(36-19-9-7-17(28)8-10-19)20-5-3-4-6-21(20)24(22)30/h3-14,30H,1-2H3,(H,29,31)
InChIKeyVLZLDSKMBVNZLV-UHFFFAOYSA-N
XLogP6.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl 4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxylate
CID 5068340
methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate
CID 175280034
dimethyl 5-[(4-chloro-2-fluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26586202
dimethyl 5-[(2-ethylsulfanylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2210400
dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1354324
dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 1358921
dimethyl 5-[(5-chloro-2-ethoxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 17296382
5-[[1-hydroxy-4-[[(5R)-5-methyl-2-phenyl-1,5-dihydro-1,2,4-triazol-3-yl]sulfanyl]naphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 94855194
dimethyl 5-[(3-methoxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1378947
dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1220137
methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate
CID 2778937

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate (CID 20788402) is dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc(Sc3ccc(Cl)cc3)c3ccccc3c2O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is VLZLDSKMBVNZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO6S/c1-34-26(32)15-11-16(27(33)35-2)13-18(12-15)29-25(31)22-14-23(36-19-9-7-17(28)8-10-19)20-5-3-4-6-21(20)24(22)30/h3-14,30H,1-2H3,(H,29,31).
What are the key properties of dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 521.98 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-(4-chlorophenyl)sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 20788402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).