methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate

C17H14ClNO5S2 — CID 66799725

IUPACmethyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)ccc1O
InChIInChI=1S/C17H14ClNO5S2/c1-9-12-7-10(18)3-6-15(12)25-17(9)26(22,23)19-11-4-5-14(20)13(8-11)16(21)24-2/h3-8,19-20H,1-2H3
InChIKeyQJJLJVCUQPLRDB-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.16
Rot. Bonds4

About methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate

methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate (PubChem CID 66799725) has the molecular formula C17H14ClNO5S2 and a molecular weight of 411.89 g/mol. Its IUPAC name is methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
PubChem CID66799725
Molecular FormulaC17H14ClNO5S2
Molecular Weight411.89 g/mol
Exact Mass411.00
IUPAC Namemethyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)ccc1O
InChIInChI=1S/C17H14ClNO5S2/c1-9-12-7-10(18)3-6-15(12)25-17(9)26(22,23)19-11-4-5-14(20)13(8-11)16(21)24-2/h3-8,19-20H,1-2H3
InChIKeyQJJLJVCUQPLRDB-UHFFFAOYSA-N
XLogP4.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate (CID 66799725) is methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate is COC(=O)c1cc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)ccc1O.
What is the InChIKey of methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
The InChIKey is QJJLJVCUQPLRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5S2/c1-9-12-7-10(18)3-6-15(12)25-17(9)26(22,23)19-11-4-5-14(20)13(8-11)16(21)24-2/h3-8,19-20H,1-2H3.
What are the key properties of methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate?
methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate has a molecular weight of 411.89 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate is sourced from PubChem (CID 66799725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).