methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate

C18H23NO6S — CID 57255951

IUPACmethyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate
SMILESCCCCCCC(C)Oc1cc2sc(C(=O)OC)c(O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C18H23NO6S/c1-4-5-6-7-8-11(2)25-14-10-15-12(9-13(14)19(22)23)16(20)17(26-15)18(21)24-3/h9-11,20H,4-8H2,1-3H3
InChIKeyGRTDHPORJKCBNY-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.04
Rot. Bonds9

About methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate

methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate (PubChem CID 57255951) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate
PubChem CID57255951
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Namemethyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate
SMILESCCCCCCC(C)Oc1cc2sc(C(=O)OC)c(O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C18H23NO6S/c1-4-5-6-7-8-11(2)25-14-10-15-12(9-13(14)19(22)23)16(20)17(26-15)18(21)24-3/h9-11,20H,4-8H2,1-3H3
InChIKeyGRTDHPORJKCBNY-UHFFFAOYSA-N
XLogP5.04
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
CID 57191657
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
3-nitro-4-octan-2-yloxyphenol
CID 18521100
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
2-nitro-4-octan-2-yloxyphenol
CID 22922931
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 57113201
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate
CID 118870402
4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid
CID 20588841

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate (CID 57255951) is methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate is CCCCCCC(C)Oc1cc2sc(C(=O)OC)c(O)c2cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate?
The InChIKey is GRTDHPORJKCBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-4-5-6-7-8-11(2)25-14-10-15-12(9-13(14)19(22)23)16(20)17(26-15)18(21)24-3/h9-11,20H,4-8H2,1-3H3.
What are the key properties of methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate?
methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 57255951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).