propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate

C12H10ClNO6S — CID 46884906

IUPACpropan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate
SMILESCC(C)OC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIInChI=1S/C12H10ClNO6S/c1-4(2)20-12(17)11-7(13)5-3-6(15)9(16)8(14(18)19)10(5)21-11/h3-4,15-16H,1-2H3
InChIKeyPOKYHCUJXGDDRU-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.44
Rot. Bonds3

About propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate

propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate (PubChem CID 46884906) has the molecular formula C12H10ClNO6S and a molecular weight of 331.73 g/mol. Its IUPAC name is propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate
PubChem CID46884906
Molecular FormulaC12H10ClNO6S
Molecular Weight331.73 g/mol
Exact Mass330.99
IUPAC Namepropan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate
SMILESCC(C)OC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIInChI=1S/C12H10ClNO6S/c1-4(2)20-12(17)11-7(13)5-3-6(15)9(16)8(14(18)19)10(5)21-11/h3-4,15-16H,1-2H3
InChIKeyPOKYHCUJXGDDRU-UHFFFAOYSA-N
XLogP3.44
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 159402190
2-(3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophen-2-yl)piperidine-1-carbaldehyde
CID 87516146
2-chloro-7-nitro-1-benzothiophene-5,6-diol
CID 141328142
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
propan-2-yl 2-chloro-3,5-dinitrobenzoate
CID 15728260
propan-2-yl 2-hydroxy-4-nitrobenzoate
CID 131865542
[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2568555
5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylic acid;methyl 5,6-diethoxy-7-nitro-1-benzothiophene-2-carboxylate
CID 159188282
(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 17162364
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23932001
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761706

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate (CID 46884906) is propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate is CC(C)OC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl.
What is the InChIKey of propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is POKYHCUJXGDDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO6S/c1-4(2)20-12(17)11-7(13)5-3-6(15)9(16)8(14(18)19)10(5)21-11/h3-4,15-16H,1-2H3.
What are the key properties of propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate?
propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 331.73 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-chloro-5,6-dihydroxy-7-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46884906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).