methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate

C18H16ClNO4S — CID 145337116

IUPACmethyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate
SMILESCOCc1oc2ccc(NSc3ccc(Cl)cc3)cc2c1C(=O)OC
InChIInChI=1S/C18H16ClNO4S/c1-22-10-16-17(18(21)23-2)14-9-12(5-8-15(14)24-16)20-25-13-6-3-11(19)4-7-13/h3-9,20H,10H2,1-2H3
InChIKeyUDQVMZZLVJOIPW-UHFFFAOYSA-N
MW377.85 g/mol
LogP5.14
Rot. Bonds6

About methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate

methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate (PubChem CID 145337116) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate
PubChem CID145337116
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Namemethyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate
SMILESCOCc1oc2ccc(NSc3ccc(Cl)cc3)cc2c1C(=O)OC
InChIInChI=1S/C18H16ClNO4S/c1-22-10-16-17(18(21)23-2)14-9-12(5-8-15(14)24-16)20-25-13-6-3-11(19)4-7-13/h3-9,20H,10H2,1-2H3
InChIKeyUDQVMZZLVJOIPW-UHFFFAOYSA-N
XLogP5.14
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.85
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate (CID 145337116) is methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate is COCc1oc2ccc(NSc3ccc(Cl)cc3)cc2c1C(=O)OC.
What is the InChIKey of methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate?
The InChIKey is UDQVMZZLVJOIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c1-22-10-16-17(18(21)23-2)14-9-12(5-8-15(14)24-16)20-25-13-6-3-11(19)4-7-13/h3-9,20H,10H2,1-2H3.
What are the key properties of methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate?
methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate has a molecular weight of 377.85 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chlorophenyl)sulfanylamino]-2-(methoxymethyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 145337116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).