(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate

C18H15NO6S — CID 8808561

IUPAC(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OC)c(COC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C18H15NO6S/c1-23-14-4-5-15(24-2)12(8-14)10-25-18(20)17-9-11-7-13(19(21)22)3-6-16(11)26-17/h3-9H,10H2,1-2H3
InChIKeyAEZSZPXXKMBHII-UHFFFAOYSA-N
MW373.39 g/mol
LogP4.18
Rot. Bonds6

About (2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate

(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 8808561) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID8808561
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC Name(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(OC)c(COC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C18H15NO6S/c1-23-14-4-5-15(24-2)12(8-14)10-25-18(20)17-9-11-7-13(19(21)22)3-6-16(11)26-17/h3-9H,10H2,1-2H3
InChIKeyAEZSZPXXKMBHII-UHFFFAOYSA-N
XLogP4.18
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806826
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46806774
1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 2325189
(2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate
CID 47035286
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 34651074
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806787
3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46574604
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
CID 156804989
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808546
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 44930877

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate (CID 8808561) is (2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate is COc1ccc(OC)c(COC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is AEZSZPXXKMBHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6S/c1-23-14-4-5-15(24-2)12(8-14)10-25-18(20)17-9-11-7-13(19(21)22)3-6-16(11)26-17/h3-9H,10H2,1-2H3.
What are the key properties of (2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate?
(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 373.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8808561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).