(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate

C16H10ClNO5S — CID 55340881

IUPAC(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClNO5S/c1-22-9-6-7-12(11(8-9)18(20)21)23-16(19)15-14(17)10-4-2-3-5-13(10)24-15/h2-8H,1H3
InChIKeyPBNQPGOHTFBZOY-UHFFFAOYSA-N
MW363.78 g/mol
LogP4.69
Rot. Bonds4

About (4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate

(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 55340881) has the molecular formula C16H10ClNO5S and a molecular weight of 363.78 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID55340881
Molecular FormulaC16H10ClNO5S
Molecular Weight363.78 g/mol
Exact Mass363.00
IUPAC Name(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OC(=O)c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClNO5S/c1-22-9-6-7-12(11(8-9)18(20)21)23-16(19)15-14(17)10-4-2-3-5-13(10)24-15/h2-8H,1H3
InChIKeyPBNQPGOHTFBZOY-UHFFFAOYSA-N
XLogP4.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 607020
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225783
(2-bromo-4-phenylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225786
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
(4-chlorophenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225778
(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 19225548
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 905320
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 55340881) is (4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate is COc1ccc(OC(=O)c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is PBNQPGOHTFBZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO5S/c1-22-9-6-7-12(11(8-9)18(20)21)23-16(19)15-14(17)10-4-2-3-5-13(10)24-15/h2-8H,1H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 363.78 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55340881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).