ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate

C16H13ClN2O4S — CID 58128822

IUPACethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(Cl)c2c(sc3ccccc32)c1O
InChIInChI=1S/C16H13ClN2O4S/c1-2-23-10(20)7-18-16(22)12-13(21)14-11(15(17)19-12)8-5-3-4-6-9(8)24-14/h3-6,21H,2,7H2,1H3,(H,18,22)
InChIKeyACBPEHFPXILZFN-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.10
Rot. Bonds4

About ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate

ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate (PubChem CID 58128822) has the molecular formula C16H13ClN2O4S and a molecular weight of 364.81 g/mol. Its IUPAC name is ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate
PubChem CID58128822
Molecular FormulaC16H13ClN2O4S
Molecular Weight364.81 g/mol
Exact Mass364.03
IUPAC Nameethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(Cl)c2c(sc3ccccc32)c1O
InChIInChI=1S/C16H13ClN2O4S/c1-2-23-10(20)7-18-16(22)12-13(21)14-11(15(17)19-12)8-5-3-4-6-9(8)24-14/h3-6,21H,2,7H2,1H3,(H,18,22)
InChIKeyACBPEHFPXILZFN-UHFFFAOYSA-N
XLogP3.10
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate (CID 58128822) is ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1nc(Cl)c2c(sc3ccccc32)c1O.
What is the InChIKey of ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate?
The InChIKey is ACBPEHFPXILZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S/c1-2-23-10(20)7-18-16(22)12-13(21)14-11(15(17)19-12)8-5-3-4-6-9(8)24-14/h3-6,21H,2,7H2,1H3,(H,18,22).
What are the key properties of ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate?
ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate has a molecular weight of 364.81 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-chloro-4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetate is sourced from PubChem (CID 58128822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).