hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate

C17H19Cl2NO3S2 — CID 130370093

IUPAChexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccc(NSc2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C17H19Cl2NO3S2/c1-2-3-4-5-8-23-17(22)12-7-6-11(9-14(12)21)20-25-15-10-13(18)16(19)24-15/h6-7,9-10,20-21H,2-5,8H2,1H3
InChIKeyTZSGWGJLCZCSCP-UHFFFAOYSA-N
MW420.38 g/mol
LogP6.62
Rot. Bonds9

About hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate

hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate (PubChem CID 130370093) has the molecular formula C17H19Cl2NO3S2 and a molecular weight of 420.38 g/mol. Its IUPAC name is hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namehexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
PubChem CID130370093
Molecular FormulaC17H19Cl2NO3S2
Molecular Weight420.38 g/mol
Exact Mass419.02
IUPAC Namehexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccc(NSc2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C17H19Cl2NO3S2/c1-2-3-4-5-8-23-17(22)12-7-6-11(9-14(12)21)20-25-15-10-13(18)16(19)24-15/h6-7,9-10,20-21H,2-5,8H2,1H3
InChIKeyTZSGWGJLCZCSCP-UHFFFAOYSA-N
XLogP6.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate?
The IUPAC name of hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate (CID 130370093) is hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate.
What is the SMILES notation for hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate?
The canonical SMILES for hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate is CCCCCCOC(=O)c1ccc(NSc2cc(Cl)c(Cl)s2)cc1O.
What is the InChIKey of hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate?
The InChIKey is TZSGWGJLCZCSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO3S2/c1-2-3-4-5-8-23-17(22)12-7-6-11(9-14(12)21)20-25-15-10-13(18)16(19)24-15/h6-7,9-10,20-21H,2-5,8H2,1H3.
What are the key properties of hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate?
hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate has a molecular weight of 420.38 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate is sourced from PubChem (CID 130370093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).