methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate

C19H16N2O3S — CID 163649489

IUPACmethyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(=O)Nc3ccc(SN)cc3)ccc2c1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)15-5-3-12-10-14(4-2-13(12)11-15)18(22)21-16-6-8-17(25-20)9-7-16/h2-11H,20H2,1H3,(H,21,22)
InChIKeyILAJESMNTZRSNQ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.84
Rot. Bonds4

About methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate

methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate (PubChem CID 163649489) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate
PubChem CID163649489
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namemethyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(=O)Nc3ccc(SN)cc3)ccc2c1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)15-5-3-12-10-14(4-2-13(12)11-15)18(22)21-16-6-8-17(25-20)9-7-16/h2-11H,20H2,1H3,(H,21,22)
InChIKeyILAJESMNTZRSNQ-UHFFFAOYSA-N
XLogP3.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(4-sulfamoylphenyl)carbamoyl]naphthalene-2-carboxylate
CID 59762981
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
methyl 4-(1H-indole-6-carbonylamino)benzoate
CID 46460139
methyl 3-(naphthalen-2-ylcarbamoyl)benzoate
CID 17232043
6-methoxy-N-[4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57392645
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
methyl 4-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 5085217
methyl 4-[(4-carbamoylbenzoyl)amino]benzoate
CID 30845691
2-N,6-N-bis[4-(4-aminoanilino)phenyl]naphthalene-2,6-dicarboxamide
CID 141400871
methyl 4-[(3-hydroxybenzoyl)amino]benzoate
CID 43404225

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate (CID 163649489) is methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate is COC(=O)c1ccc2cc(C(=O)Nc3ccc(SN)cc3)ccc2c1.
What is the InChIKey of methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate?
The InChIKey is ILAJESMNTZRSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-24-19(23)15-5-3-12-10-14(4-2-13(12)11-15)18(22)21-16-6-8-17(25-20)9-7-16/h2-11H,20H2,1H3,(H,21,22).
What are the key properties of methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate?
methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-aminosulfanylphenyl)carbamoyl]naphthalene-2-carboxylate is sourced from PubChem (CID 163649489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).