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

C16H17Cl2NO3S2 — CID 130370031

IUPACpentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
SMILESCCCCCOC(=O)c1ccc(NSc2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C16H17Cl2NO3S2/c1-2-3-4-7-22-16(21)11-6-5-10(8-13(11)20)19-24-14-9-12(17)15(18)23-14/h5-6,8-9,19-20H,2-4,7H2,1H3
InChIKeyPSTQOFBDDNVBSQ-UHFFFAOYSA-N
MW406.36 g/mol
LogP6.23
Rot. Bonds8

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

pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate (PubChem CID 130370031) has the molecular formula C16H17Cl2NO3S2 and a molecular weight of 406.36 g/mol. Its IUPAC name is pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namepentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
PubChem CID130370031
Molecular FormulaC16H17Cl2NO3S2
Molecular Weight406.36 g/mol
Exact Mass405.00
IUPAC Namepentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
SMILESCCCCCOC(=O)c1ccc(NSc2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C16H17Cl2NO3S2/c1-2-3-4-7-22-16(21)11-6-5-10(8-13(11)20)19-24-14-9-12(17)15(18)23-14/h5-6,8-9,19-20H,2-4,7H2,1H3
InChIKeyPSTQOFBDDNVBSQ-UHFFFAOYSA-N
XLogP6.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 56.23
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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Related Compounds

hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
CID 130370093
3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610810
hexadecyl 2,4,5-trihydroxybenzoate
CID 139941795
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
hexadecyl 2,5-dichlorobenzoate
CID 100931505
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
pentyl 2-chloro-5-sulfanylbenzoate
CID 107018636
5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol
CID 142896579
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610538
pentadecyl 2,3-dihydroxybenzoate
CID 154094059

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate?
The IUPAC name of pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate (CID 130370031) is pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate.
What is the SMILES notation for pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate?
The canonical SMILES for pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate is CCCCCOC(=O)c1ccc(NSc2cc(Cl)c(Cl)s2)cc1O.
What is the InChIKey of pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate?
The InChIKey is PSTQOFBDDNVBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3S2/c1-2-3-4-7-22-16(21)11-6-5-10(8-13(11)20)19-24-14-9-12(17)15(18)23-14/h5-6,8-9,19-20H,2-4,7H2,1H3.
What are the key properties of pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate?
pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate has a molecular weight of 406.36 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate is sourced from PubChem (CID 130370031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).